N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine

C25H33N3 — CID 143722122

IUPACN-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine
SMILES[H]/N=C/C=C(\C=C)C1=C(/C=C\C=C/C)CC(C(=C)NC2(CC=C)CCCCC2)=N1
InChIInChI=1S/C25H33N3/c1-5-8-10-13-22-19-23(27-24(22)21(7-3)14-18-26)20(4)28-25(15-6-2)16-11-9-12-17-25/h5-8,10,13-14,18,26,28H,2-4,9,11-12,15-17,19H2,1H3/b8-5-,13-10-,21-14+,26-18+
InChIKeyQXHCIHIKMXPQPI-FSBATMMESA-N
MW375.56 g/mol
LogP6.36
Rot. Bonds10

About N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine

N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine (PubChem CID 143722122) has the molecular formula C25H33N3 and a molecular weight of 375.56 g/mol. Its IUPAC name is N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine
PubChem CID143722122
Molecular FormulaC25H33N3
Molecular Weight375.56 g/mol
Exact Mass375.27
IUPAC NameN-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine
SMILES[H]/N=C/C=C(\C=C)C1=C(/C=C\C=C/C)CC(C(=C)NC2(CC=C)CCCCC2)=N1
InChIInChI=1S/C25H33N3/c1-5-8-10-13-22-19-23(27-24(22)21(7-3)14-18-26)20(4)28-25(15-6-2)16-11-9-12-17-25/h5-8,10,13-14,18,26,28H,2-4,9,11-12,15-17,19H2,1H3/b8-5-,13-10-,21-14+,26-18+
InChIKeyQXHCIHIKMXPQPI-FSBATMMESA-N
XLogP6.36
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]methanimine
CID 68224474
N-[(E)-1-(3,4-dihydro-2H-pyrrol-5-yl)prop-1-en-2-yl]-1-methylcyclohexan-1-amine
CID 70574446
(2Z,4Z)-5-cyclohex-2-en-1-yl-1-N-[5-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-1,4-diamine
CID 89531193
N-[2-[[(2Z,4E)-hepta-2,4-dien-4-yl]amino]ethyl]-N-[4-[4-[(2E)-2-(propyliminomethyl)penta-2,4-dienylidene]cyclohexyl]butyl]thiohydroxylamine
CID 126659973
(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
CID 134187705
ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine
CID 143111725
(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-N-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine;1-[(Z)-[(E)-3,8-dimethyldec-2-enylidene]amino]ethenamine;propane
CID 143604514
4-butyl-N-[(3Z)-hexa-3,5-dienyl]cyclohexan-1-amine;ethane;N-[(3Z)-2-methylpenta-1,3-dien-3-yl]ethanimine
CID 143683651
ethane;N-[(5Z,6Z,8Z)-3-methylidene-5-[4-methyl-3-(methyliminomethyl)pent-3-en-2-ylidene]deca-1,6,8-trien-2-yl]-1-prop-2-enylcyclohexan-1-amine
CID 143721949
3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine
CID 143756685
N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine
CID 143757134
N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane
CID 143757184

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine?
The IUPAC name of N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine (CID 143722122) is N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine.
What is the SMILES notation for N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine?
The canonical SMILES for N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine is [H]/N=C/C=C(\C=C)C1=C(/C=C\C=C/C)CC(C(=C)NC2(CC=C)CCCCC2)=N1.
What is the InChIKey of N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine?
The InChIKey is QXHCIHIKMXPQPI-FSBATMMESA-N. The full InChI is InChI=1S/C25H33N3/c1-5-8-10-13-22-19-23(27-24(22)21(7-3)14-18-26)20(4)28-25(15-6-2)16-11-9-12-17-25/h5-8,10,13-14,18,26,28H,2-4,9,11-12,15-17,19H2,1H3/b8-5-,13-10-,21-14+,26-18+.
What are the key properties of N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine?
N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine has a molecular weight of 375.56 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine is sourced from PubChem (CID 143722122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).