N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine

C20H28N4 — CID 143546587

IUPACN-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine
SMILESC/C=C(\C=C/NC)/C=C/C1=CC=C(NCCCn2ccnc2)CC1
InChIInChI=1S/C20H28N4/c1-3-18(11-13-21-2)5-6-19-7-9-20(10-8-19)23-12-4-15-24-16-14-22-17-24/h3,5-7,9,11,13-14,16-17,21,23H,4,8,10,12,15H2,1-2H3/b6-5+,13-11-,18-3-
InChIKeyMONJVYVJSHCWBB-UTFVOOIVSA-N
MW324.47 g/mol
LogP3.70
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine

N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine (PubChem CID 143546587) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine
PubChem CID143546587
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine
SMILESC/C=C(\C=C/NC)/C=C/C1=CC=C(NCCCn2ccnc2)CC1
InChIInChI=1S/C20H28N4/c1-3-18(11-13-21-2)5-6-19-7-9-20(10-8-19)23-12-4-15-24-16-14-22-17-24/h3,5-7,9,11,13-14,16-17,21,23H,4,8,10,12,15H2,1-2H3/b6-5+,13-11-,18-3-
InChIKeyMONJVYVJSHCWBB-UTFVOOIVSA-N
XLogP3.70
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(imidazol-1-ylmethyl)-2-methyl-1H-pyrrolo[2,3-h]quinoline
CID 136244612
3-(3-imidazol-1-ylpropyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
CID 44428855
Cyclohex-3-enylmethyl-(3-imidazol-1-yl-propyl)-amine
CID 3152363
(2S)-N-(2-imidazol-1-ylethyl)-N,6-dimethylhept-5-en-2-amine
CID 164642173
1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine
CID 71168011
3-Fluoro-3-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 90030980
1-Fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine
CID 134316493
N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
CID 134525325
1-[(2E)-5-fluoro-2-(2-fluoroprop-2-enylidene)hept-4-enyl]-N-prop-1-en-2-ylimidazol-4-amine
CID 134525386
N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 142002415
N'-[7-[[2-[(4,7-difluorocyclohepta-1,4,6-trien-1-yl)methyl]imidazol-1-yl]methyl]-6-ethyl-4,5-dihydro-1,3-diazepin-3-yl]ethanimidamide
CID 142996740

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine (CID 143546587) is N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine is C/C=C(\C=C/NC)/C=C/C1=CC=C(NCCCn2ccnc2)CC1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is MONJVYVJSHCWBB-UTFVOOIVSA-N. The full InChI is InChI=1S/C20H28N4/c1-3-18(11-13-21-2)5-6-19-7-9-20(10-8-19)23-12-4-15-24-16-14-22-17-24/h3,5-7,9,11,13-14,16-17,21,23H,4,8,10,12,15H2,1-2H3/b6-5+,13-11-,18-3-.
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine?
N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 324.47 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 143546587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).