N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine

About N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine

N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine (PubChem CID 143952931) has the molecular formula C29H39FN4 and a molecular weight of 462.66 g/mol. Its IUPAC name is N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine.

Molecular Properties

Compound Name	N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine
PubChem CID	143952931
Molecular Formula	C29H39FN4
Molecular Weight	462.66 g/mol
Exact Mass	462.32
IUPAC Name	N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine
SMILES	C=C(/C=C(\N=C(C)\C=C\C1=NC1(C)c1cc(F)c(C)cc1C)NC1CCCCC1)N1CCCC1
InChI	InChI=1S/C29H39FN4/c1-20-17-21(2)26(30)19-25(20)29(5)27(33-29)14-13-22(3)31-28(32-24-11-7-6-8-12-24)18-23(4)34-15-9-10-16-34/h13-14,17-19,24,32H,4,6-12,15-16H2,1-3,5H3/b14-13+,28-18+,31-22+
InChIKey	WNOZSMOXOYPKST-HPYWDEIZSA-N
XLogP	6.50
TPSA	39.99 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.66
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine?

The IUPAC name of N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine (CID 143952931) is N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine.

What is the SMILES notation for N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine?

The canonical SMILES for N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine is C=C(/C=C(\N=C(C)\C=C\C1=NC1(C)c1cc(F)c(C)cc1C)NC1CCCCC1)N1CCCC1.

What is the InChIKey of N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine?

The InChIKey is WNOZSMOXOYPKST-HPYWDEIZSA-N. The full InChI is InChI=1S/C29H39FN4/c1-20-17-21(2)26(30)19-25(20)29(5)27(33-29)14-13-22(3)31-28(32-24-11-7-6-8-12-24)18-23(4)34-15-9-10-16-34/h13-14,17-19,24,32H,4,6-12,15-16H2,1-3,5H3/b14-13+,28-18+,31-22+.

What are the key properties of N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine?

N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine has a molecular weight of 462.66 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z)-1-[(E)-[(E)-4-[3-(5-fluoro-2,4-dimethylphenyl)-3-methylazirin-2-yl]but-3-en-2-ylidene]amino]-3-pyrrolidin-1-ylbuta-1,3-dienyl]cyclohexanamine is sourced from PubChem (CID 143952931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).