N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide

C26H37FN2 — CID 130451558

IUPACN-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide
SMILESC=C/C(C)=C(/C(=C)C)N(CCC)/C(CC1(c2cc(C)cc(F)c2)CCCC1)=N/C
InChIInChI=1S/C26H37FN2/c1-8-14-29(25(19(3)4)21(6)9-2)24(28-7)18-26(12-10-11-13-26)22-15-20(5)16-23(27)17-22/h9,15-17H,2-3,8,10-14,18H2,1,4-7H3/b25-21-,28-24+
InChIKeyYVIISLXBBMHXKO-QLLUIQLMSA-N
MW396.59 g/mol
LogP7.11
Rot. Bonds8

About N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide

N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide (PubChem CID 130451558) has the molecular formula C26H37FN2 and a molecular weight of 396.59 g/mol. Its IUPAC name is N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide.

Molecular Properties

Compound NameN-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide
PubChem CID130451558
Molecular FormulaC26H37FN2
Molecular Weight396.59 g/mol
Exact Mass396.29
IUPAC NameN-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide
SMILESC=C/C(C)=C(/C(=C)C)N(CCC)/C(CC1(c2cc(C)cc(F)c2)CCCC1)=N/C
InChIInChI=1S/C26H37FN2/c1-8-14-29(25(19(3)4)21(6)9-2)24(28-7)18-26(12-10-11-13-26)22-15-20(5)16-23(27)17-22/h9,15-17H,2-3,8,10-14,18H2,1,4-7H3/b25-21-,28-24+
InChIKeyYVIISLXBBMHXKO-QLLUIQLMSA-N
XLogP7.11
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide?
The IUPAC name of N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide (CID 130451558) is N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide.
What is the SMILES notation for N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide?
The canonical SMILES for N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide is C=C/C(C)=C(/C(=C)C)N(CCC)/C(CC1(c2cc(C)cc(F)c2)CCCC1)=N/C.
What is the InChIKey of N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide?
The InChIKey is YVIISLXBBMHXKO-QLLUIQLMSA-N. The full InChI is InChI=1S/C26H37FN2/c1-8-14-29(25(19(3)4)21(6)9-2)24(28-7)18-26(12-10-11-13-26)22-15-20(5)16-23(27)17-22/h9,15-17H,2-3,8,10-14,18H2,1,4-7H3/b25-21-,28-24+.
What are the key properties of N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide?
N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide has a molecular weight of 396.59 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-2,4-dimethylhexa-1,3,5-trien-3-yl]-2-[1-(3-fluoro-5-methylphenyl)cyclopentyl]-N'-methyl-N-propylethanimidamide is sourced from PubChem (CID 130451558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).