N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine

C23H31FN2 — CID 137398398

IUPACN-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine
SMILESC=C=C(CN(C)/N=C(/C)C(C)(C=C)C1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C23H31FN2/c1-6-19(20-13-15-22(24)16-14-20)17-26(5)25-18(3)23(4,7-2)21-11-9-8-10-12-21/h7,13-16,21H,1-2,8-12,17H2,3-5H3/b25-18-
InChIKeyABDSJSRMTWZYDY-BWAHOGKJSA-N
MW354.51 g/mol
LogP6.07
Rot. Bonds7

About N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine

N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine (PubChem CID 137398398) has the molecular formula C23H31FN2 and a molecular weight of 354.51 g/mol. Its IUPAC name is N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine.

Molecular Properties

Compound NameN-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine
PubChem CID137398398
Molecular FormulaC23H31FN2
Molecular Weight354.51 g/mol
Exact Mass354.25
IUPAC NameN-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine
SMILESC=C=C(CN(C)/N=C(/C)C(C)(C=C)C1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C23H31FN2/c1-6-19(20-13-15-22(24)16-14-20)17-26(5)25-18(3)23(4,7-2)21-11-9-8-10-12-21/h7,13-16,21H,1-2,8-12,17H2,3-5H3/b25-18-
InChIKeyABDSJSRMTWZYDY-BWAHOGKJSA-N
XLogP6.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine?
The IUPAC name of N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine (CID 137398398) is N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine.
What is the SMILES notation for N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine?
The canonical SMILES for N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine is C=C=C(CN(C)/N=C(/C)C(C)(C=C)C1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine?
The InChIKey is ABDSJSRMTWZYDY-BWAHOGKJSA-N. The full InChI is InChI=1S/C23H31FN2/c1-6-19(20-13-15-22(24)16-14-20)17-26(5)25-18(3)23(4,7-2)21-11-9-8-10-12-21/h7,13-16,21H,1-2,8-12,17H2,3-5H3/b25-18-.
What are the key properties of N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine?
N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine has a molecular weight of 354.51 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-cyclohexyl-3-methylpent-4-en-2-ylidene)amino]-2-(4-fluorophenyl)-N-methylbuta-2,3-dien-1-amine is sourced from PubChem (CID 137398398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).