3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine

C34H48N10O7 — CID 178003088

IUPAC3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine
SMILESC=Nc1cc(C=O)cc(OC)c1N(C/C=C/CNc1c(OC/C=C/CN)cc(C(N)=O)cc1[N+](=O)[O-])CNC.CCn1nc(C)cc1C=O.CN
InChIInChI=1S/C26H33N7O6.C7H10N2O.CH5N/c1-29-17-32(25-20(30-2)12-18(16-34)13-23(25)38-3)10-6-5-9-31-24-21(33(36)37)14-19(26(28)35)15-22(24)39-11-7-4-8-27;1-3-9-7(5-10)4-6(2)8-9;1-2/h4-7,12-16,29,31H,2,8-11,17,27H2,1,3H3,(H2,28,35);4-5H,3H2,1-2H3;2H2,1H3/b6-5+,7-4+;;
InChIKeyJILLENJBBAIJSP-GGBQCTITSA-N
MW708.82 g/mol
LogP2.99
Rot. Bonds19

About 3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine

3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine (PubChem CID 178003088) has the molecular formula C34H48N10O7 and a molecular weight of 708.82 g/mol. Its IUPAC name is 3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine.

Molecular Properties

Compound Name3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine
PubChem CID178003088
Molecular FormulaC34H48N10O7
Molecular Weight708.82 g/mol
Exact Mass708.37
IUPAC Name3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine
SMILESC=Nc1cc(C=O)cc(OC)c1N(C/C=C/CNc1c(OC/C=C/CN)cc(C(N)=O)cc1[N+](=O)[O-])CNC.CCn1nc(C)cc1C=O.CN
InChIInChI=1S/C26H33N7O6.C7H10N2O.CH5N/c1-29-17-32(25-20(30-2)12-18(16-34)13-23(25)38-3)10-6-5-9-31-24-21(33(36)37)14-19(26(28)35)15-22(24)39-11-7-4-8-27;1-3-9-7(5-10)4-6(2)8-9;1-2/h4-7,12-16,29,31H,2,8-11,17,27H2,1,3H3,(H2,28,35);4-5H,3H2,1-2H3;2H2,1H3/b6-5+,7-4+;;
InChIKeyJILLENJBBAIJSP-GGBQCTITSA-N
XLogP2.99
TPSA248.35 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate
CID 178003520
(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[(E)-4-[5-carbamoyl-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]-(methylaminomethyl)amino]-3-(methylideneamino)phenoxy]but-2-enyl]carbamate;2-ethyl-5-methylpyrazole-3-carbaldehyde
CID 178003502
tert-butyl N-[3-[(E)-3-[3-amino-5-carbamoyl-2-[[(E)-4-[N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]phenoxy]prop-1-enyl]phenyl]carbamate;methanamine
CID 171561528
tert-butyl N-[1-[3-[3-amino-2-[[(E)-4-[4-carbamoyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formylphenoxy]propyl]piperidin-4-yl]carbamate
CID 178003378
(Z)-but-2-enedial;4-[[(E)-4-[7-[3-[cyclopropyl(methyl)amino]propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-(methylaminomethyl)amino]-3-methoxy-5-(methylideneamino)benzamide;3-(dimethylamino)propanal;bis(2-ethyl-5-methylpyrazole-3-carbaldehyde);methanamine
CID 170571163
N-[[N-[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-(methylideneamino)-6-(3-sulfanylpropoxy)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine
CID 178003767
[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
CID 175148035
tert-butyl N-[(E)-4-[2-[3-(N-ethoxycarbonyl-S-methylsulfinimidoyl)propoxy]-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-4-formyl-6-(methylideneamino)anilino]but-2-enyl]carbamate
CID 171561689
tert-butyl N-[(E)-1-amino-3-[(E)-4-[3-[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-(methylideneamino)-6-(3-methylsulfanylpropoxy)anilino]but-2-enyl]-6-formyl-2-(methylamino)benzimidazol-4-yl]oxybut-2-enyl]iminoprop-1-en-2-yl]carbamate
CID 171561574
tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate
CID 178003260
N-[[N-[(E)-4-[7-[3-(4-aminopiperidin-1-yl)propoxy]-5-formyl-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-4-formyl-2-methoxy-6-(methylideneamino)anilino]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 178003468
4-[2-[[(E)-4-[7-[(E)-4-(4-aminopyrazol-1-yl)but-2-enoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]amino]-5-carbamoyl-3-(methylideneamino)phenoxy]butanoic acid
CID 171561696

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine?
The IUPAC name of 3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine (CID 178003088) is 3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine.
What is the SMILES notation for 3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine?
The canonical SMILES for 3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine is C=Nc1cc(C=O)cc(OC)c1N(C/C=C/CNc1c(OC/C=C/CN)cc(C(N)=O)cc1[N+](=O)[O-])CNC.CCn1nc(C)cc1C=O.CN.
What is the InChIKey of 3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine?
The InChIKey is JILLENJBBAIJSP-GGBQCTITSA-N. The full InChI is InChI=1S/C26H33N7O6.C7H10N2O.CH5N/c1-29-17-32(25-20(30-2)12-18(16-34)13-23(25)38-3)10-6-5-9-31-24-21(33(36)37)14-19(26(28)35)15-22(24)39-11-7-4-8-27;1-3-9-7(5-10)4-6(2)8-9;1-2/h4-7,12-16,29,31H,2,8-11,17,27H2,1,3H3,(H2,28,35);4-5H,3H2,1-2H3;2H2,1H3/b6-5+,7-4+;;.
What are the key properties of 3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine?
3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine has a molecular weight of 708.82 g/mol, XLogP of 2.99, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-aminobut-2-enoxy]-4-[[(E)-4-[4-formyl-2-methoxy-N-(methylaminomethyl)-6-(methylideneamino)anilino]but-2-enyl]amino]-5-nitrobenzamide;2-ethyl-5-methylpyrazole-3-carbaldehyde;methanamine is sourced from PubChem (CID 178003088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).