(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene

C34H45N5O — CID 170746032

IUPAC(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene
SMILESC=C(C)Cc1ccc(C/N=C/C(=C\N)C(=O)NCc2ccc(/C(N)=N/C)cc2)cc1.CCC.Cc1ccccc1
InChIInChI=1S/C24H29N5O.C7H8.C3H8/c1-17(2)12-18-4-6-19(7-5-18)14-28-16-22(13-25)24(30)29-15-20-8-10-21(11-9-20)23(26)27-3;1-7-5-3-2-4-6-7;1-3-2/h4-11,13,16H,1,12,14-15,25H2,2-3H3,(H2,26,27)(H,29,30);2-6H,1H3;3H2,1-2H3/b22-13+,28-16+;;
InChIKeyUMJXKZOUAHDMMO-JMVFKHHPSA-N
MW539.77 g/mol
LogP6.28
Rot. Bonds9

About (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene

(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene (PubChem CID 170746032) has the molecular formula C34H45N5O and a molecular weight of 539.77 g/mol. Its IUPAC name is (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene.

Molecular Properties

Compound Name(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene
PubChem CID170746032
Molecular FormulaC34H45N5O
Molecular Weight539.77 g/mol
Exact Mass539.36
IUPAC Name(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene
SMILESC=C(C)Cc1ccc(C/N=C/C(=C\N)C(=O)NCc2ccc(/C(N)=N/C)cc2)cc1.CCC.Cc1ccccc1
InChIInChI=1S/C24H29N5O.C7H8.C3H8/c1-17(2)12-18-4-6-19(7-5-18)14-28-16-22(13-25)24(30)29-15-20-8-10-21(11-9-20)23(26)27-3;1-7-5-3-2-4-6-7;1-3-2/h4-11,13,16H,1,12,14-15,25H2,2-3H3,(H2,26,27)(H,29,30);2-6H,1H3;3H2,1-2H3/b22-13+,28-16+;;
InChIKeyUMJXKZOUAHDMMO-JMVFKHHPSA-N
XLogP6.28
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.77
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide;ethane;toluene
CID 170746052
(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[(4-prop-2-enylphenyl)methyliminomethyl]prop-2-enamide
CID 170746053
3-(1-aminoethylideneamino)-N-benzyl-2-iminobut-3-enamide
CID 90730228
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
N-benzylacetamide;toluene
CID 175498463
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
2-(3,4-dichlorophenyl)-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]benzamide
CID 144564216
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
(Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide
CID 155717355
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene?
The IUPAC name of (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene (CID 170746032) is (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene.
What is the SMILES notation for (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene?
The canonical SMILES for (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene is C=C(C)Cc1ccc(C/N=C/C(=C\N)C(=O)NCc2ccc(/C(N)=N/C)cc2)cc1.CCC.Cc1ccccc1.
What is the InChIKey of (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene?
The InChIKey is UMJXKZOUAHDMMO-JMVFKHHPSA-N. The full InChI is InChI=1S/C24H29N5O.C7H8.C3H8/c1-17(2)12-18-4-6-19(7-5-18)14-28-16-22(13-25)24(30)29-15-20-8-10-21(11-9-20)23(26)27-3;1-7-5-3-2-4-6-7;1-3-2/h4-11,13,16H,1,12,14-15,25H2,2-3H3,(H2,26,27)(H,29,30);2-6H,1H3;3H2,1-2H3/b22-13+,28-16+;;.
What are the key properties of (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene?
(E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene has a molecular weight of 539.77 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]-2-[[4-(2-methylprop-2-enyl)phenyl]methyliminomethyl]prop-2-enamide;propane;toluene is sourced from PubChem (CID 170746032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).