(1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine

C26H33N4- — CID 123807633

IUPAC(1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine
SMILESCC1=NC2CC(C3=CC=C(/C=C/C=C(C)/C(N)=C/N)C(C4C[CH-]CC4)C3)=CC=C2N1
InChIInChI=1S/C26H33N4/c1-17(24(28)16-27)6-5-9-20-10-11-21(14-23(20)19-7-3-4-8-19)22-12-13-25-26(15-22)30-18(2)29-25/h3,5-6,9-13,16,19,23,26H,4,7-8,14-15,27-28H2,1-2H3,(H,29,30)/q-1/b9-5+,17-6+,24-16-
InChIKeyXIRVJEQCGGWERH-KDMIBWNASA-N
MW401.58 g/mol
LogP4.73
Rot. Bonds5

About (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine

(1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine (PubChem CID 123807633) has the molecular formula C26H33N4- and a molecular weight of 401.58 g/mol. Its IUPAC name is (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine.

Molecular Properties

Compound Name(1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine
PubChem CID123807633
Molecular FormulaC26H33N4-
Molecular Weight401.58 g/mol
Exact Mass401.27
IUPAC Name(1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine
SMILESCC1=NC2CC(C3=CC=C(/C=C/C=C(C)/C(N)=C/N)C(C4C[CH-]CC4)C3)=CC=C2N1
InChIInChI=1S/C26H33N4/c1-17(24(28)16-27)6-5-9-20-10-11-21(14-23(20)19-7-3-4-8-19)22-12-13-25-26(15-22)30-18(2)29-25/h3,5-6,9-13,16,19,23,26H,4,7-8,14-15,27-28H2,1-2H3,(H,29,30)/q-1/b9-5+,17-6+,24-16-
InChIKeyXIRVJEQCGGWERH-KDMIBWNASA-N
XLogP4.73
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine with MolForge

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Related Compounds

1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine
CID 134270485
butane;(Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide;ethane
CID 144539706
7-[5-[[cyclohex-2-en-1-yl(ethyl)amino]methyl]-2,3,3a,4-tetrahydro-1H-indol-2-yl]-2-methyl-3a,4-dihydro-1H-imidazo[4,5-b]pyridin-5-amine
CID 154539773
6-[2-tert-butyl-4-(6-methyl-3,4-dihydropyridin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]-1,4,6,7-tetrahydroquinoxaline
CID 173381875
(1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine
CID 123807634
(Z)-N-[4-[(3Z,5E,6Z)-4,10-diethyl-5-ethylidene-7-methyltrideca-3,6-dien-6-yl]-2,5-dimethylidenepyrrol-3-yl]-N'-[(Z)-prop-1-enyl]but-2-enimidamide
CID 144539707

Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine?
The IUPAC name of (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine (CID 123807633) is (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine.
What is the SMILES notation for (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine?
The canonical SMILES for (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine is CC1=NC2CC(C3=CC=C(/C=C/C=C(C)/C(N)=C/N)C(C4C[CH-]CC4)C3)=CC=C2N1.
What is the InChIKey of (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine?
The InChIKey is XIRVJEQCGGWERH-KDMIBWNASA-N. The full InChI is InChI=1S/C26H33N4/c1-17(24(28)16-27)6-5-9-20-10-11-21(14-23(20)19-7-3-4-8-19)22-12-13-25-26(15-22)30-18(2)29-25/h3,5-6,9-13,16,19,23,26H,4,7-8,14-15,27-28H2,1-2H3,(H,29,30)/q-1/b9-5+,17-6+,24-16-.
What are the key properties of (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine?
(1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine has a molecular weight of 401.58 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5E)-6-[6-cyclopentyl-4-(2-methyl-3a,4-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,3-dien-1-yl]-3-methylhexa-1,3,5-triene-1,2-diamine is sourced from PubChem (CID 123807633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).