(E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide

C21H33N7O2 — CID 145477284

IUPAC(E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)CCCC#N)cc1
InChIInChI=1S/C21H33N7O2/c1-25-20(24)19(23)21(27-16-30-13-12-29-3)26-14-17-6-8-18(9-7-17)15-28(2)11-5-4-10-22/h6-9,24,26-27H,1,4-5,11-16,23H2,2-3H3/b21-19+,24-20-
InChIKeyPOYLUQRLFIMBIQ-JBUYWFNTSA-N
MW415.54 g/mol
LogP1.53
Rot. Bonds15

About (E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide

(E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide (PubChem CID 145477284) has the molecular formula C21H33N7O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
PubChem CID145477284
Molecular FormulaC21H33N7O2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Name(E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)CCCC#N)cc1
InChIInChI=1S/C21H33N7O2/c1-25-20(24)19(23)21(27-16-30-13-12-29-3)26-14-17-6-8-18(9-7-17)15-28(2)11-5-4-10-22/h6-9,24,26-27H,1,4-5,11-16,23H2,2-3H3/b21-19+,24-20-
InChIKeyPOYLUQRLFIMBIQ-JBUYWFNTSA-N
XLogP1.53
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide
CID 145477280
2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide
CID 139570488
(E)-2-amino-3-[[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477249
(E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477254
(E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
CID 145477256
(E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477261
(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine
CID 145477269
(E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477271
(E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477282
(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide
CID 145477285
(E)-2-amino-3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methylamino]-3-(butoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477287
(E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
CID 145477293

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The IUPAC name of (E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide (CID 145477284) is (E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The canonical SMILES for (E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)CCCC#N)cc1.
What is the InChIKey of (E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The InChIKey is POYLUQRLFIMBIQ-JBUYWFNTSA-N. The full InChI is InChI=1S/C21H33N7O2/c1-25-20(24)19(23)21(27-16-30-13-12-29-3)26-14-17-6-8-18(9-7-17)15-28(2)11-5-4-10-22/h6-9,24,26-27H,1,4-5,11-16,23H2,2-3H3/b21-19+,24-20-.
What are the key properties of (E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
(E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide has a molecular weight of 415.54 g/mol, XLogP of 1.53, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[[4-[[3-cyanopropyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 145477284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).