(3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine

C26H37F2N — CID 154986264

IUPAC(3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine
SMILESC=C(C)/C(=C/C1CCCC1)C(=C)NC(C)(C)Cc1ccc(CCCC)c(F)c1F
InChIInChI=1S/C26H37F2N/c1-7-8-13-21-14-15-22(25(28)24(21)27)17-26(5,6)29-19(4)23(18(2)3)16-20-11-9-10-12-20/h14-16,20,29H,2,4,7-13,17H2,1,3,5-6H3/b23-16-
InChIKeyFRCVSAZLTKMDFS-KQWNVCNZSA-N
MW401.59 g/mol
LogP7.42
Rot. Bonds10

About (3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine

(3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine (PubChem CID 154986264) has the molecular formula C26H37F2N and a molecular weight of 401.59 g/mol. Its IUPAC name is (3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine.

Molecular Properties

Compound Name(3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine
PubChem CID154986264
Molecular FormulaC26H37F2N
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine
SMILESC=C(C)/C(=C/C1CCCC1)C(=C)NC(C)(C)Cc1ccc(CCCC)c(F)c1F
InChIInChI=1S/C26H37F2N/c1-7-8-13-21-14-15-22(25(28)24(21)27)17-26(5,6)29-19(4)23(18(2)3)16-20-11-9-10-12-20/h14-16,20,29H,2,4,7-13,17H2,1,3,5-6H3/b23-16-
InChIKeyFRCVSAZLTKMDFS-KQWNVCNZSA-N
XLogP7.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 68945003
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CID 70254972
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CID 88222198
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CID 88273993
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CID 89245955
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CID 89718943
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CID 118617022
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CID 123198581
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CID 126714900
CID 126714900

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine?
The IUPAC name of (3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine (CID 154986264) is (3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine.
What is the SMILES notation for (3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine?
The canonical SMILES for (3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine is C=C(C)/C(=C/C1CCCC1)C(=C)NC(C)(C)Cc1ccc(CCCC)c(F)c1F.
What is the InChIKey of (3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine?
The InChIKey is FRCVSAZLTKMDFS-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H37F2N/c1-7-8-13-21-14-15-22(25(28)24(21)27)17-26(5,6)29-19(4)23(18(2)3)16-20-11-9-10-12-20/h14-16,20,29H,2,4,7-13,17H2,1,3,5-6H3/b23-16-.
What are the key properties of (3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine?
(3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine has a molecular weight of 401.59 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[1-(4-butyl-2,3-difluorophenyl)-2-methylpropan-2-yl]-3-(cyclopentylmethylidene)-4-methylpenta-1,4-dien-2-amine is sourced from PubChem (CID 154986264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).