[3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene

C38H54FN3O — CID 177143085

IUPAC[3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene
SMILESCC/C=C\C1=C(C(=O)N2CCC(C(C)Nc3ccccc3C)CC2)C=CNC1.CCCCC1CC1.Cc1cccc(F)c1
InChIInChI=1S/C24H33N3O.C7H7F.C7H14/c1-4-5-9-21-17-25-14-11-22(21)24(28)27-15-12-20(13-16-27)19(3)26-23-10-7-6-8-18(23)2;1-6-3-2-4-7(8)5-6;1-2-3-4-7-5-6-7/h5-11,14,19-20,25-26H,4,12-13,15-17H2,1-3H3;2-5H,1H3;7H,2-6H2,1H3/b9-5-;;
InChIKeyBOLUJFJEQHQGHV-XDYVNXDCSA-N
MW587.87 g/mol
LogP9.13
Rot. Bonds9

About [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene

[3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene (PubChem CID 177143085) has the molecular formula C38H54FN3O and a molecular weight of 587.87 g/mol. Its IUPAC name is [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name[3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene
PubChem CID177143085
Molecular FormulaC38H54FN3O
Molecular Weight587.87 g/mol
Exact Mass587.43
IUPAC Name[3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene
SMILESCC/C=C\C1=C(C(=O)N2CCC(C(C)Nc3ccccc3C)CC2)C=CNC1.CCCCC1CC1.Cc1cccc(F)c1
InChIInChI=1S/C24H33N3O.C7H7F.C7H14/c1-4-5-9-21-17-25-14-11-22(21)24(28)27-15-12-20(13-16-27)19(3)26-23-10-7-6-8-18(23)2;1-6-3-2-4-7(8)5-6;1-2-3-4-7-5-6-7/h5-11,14,19-20,25-26H,4,12-13,15-17H2,1-3H3;2-5H,1H3;7H,2-6H2,1H3/b9-5-;;
InChIKeyBOLUJFJEQHQGHV-XDYVNXDCSA-N
XLogP9.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene with MolForge

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Related Compounds

[4-[3-(1-fluoro-1-phosphanylethyl)anilino]-3-prop-1-en-2-ylphenyl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone
CID 177143251
N-[1-(3-fluorobenzoyl)piperidin-4-yl]pentanamide
CID 110820382
(4-butylcyclohexyl)-(3-fluorophenyl)methanol
CID 114978561
N-[1-(1-ethylpiperidin-4-yl)ethyl]-2,4-dimethylaniline
CID 43307344
N-[(1S)-1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]-3-methylbenzamide
CID 93198983
N-[1-(1-ethylpiperidin-4-yl)ethyl]-5-fluoro-2-methylaniline
CID 43307958
(4-butylcyclohexyl)-(3-methylphenyl)methanol
CID 114978020
N-[1-[1-(3-fluorobenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]-2-methylbenzamide
CID 46019114
(4-fluorophenyl)-[4-(2-methylanilino)piperidin-1-yl]methanone
CID 3950968
N-[5-[4-(1-aminoethyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]-3-fluorobenzamide
CID 119519630
1-(2,4-difluorobenzoyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 51192084
N-[1-(1-ethylpiperidin-4-yl)ethyl]-2-fluoro-4-methylaniline
CID 43308622

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene?
The IUPAC name of [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene (CID 177143085) is [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene.
What is the SMILES notation for [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene?
The canonical SMILES for [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene is CC/C=C\C1=C(C(=O)N2CCC(C(C)Nc3ccccc3C)CC2)C=CNC1.CCCCC1CC1.Cc1cccc(F)c1.
What is the InChIKey of [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene?
The InChIKey is BOLUJFJEQHQGHV-XDYVNXDCSA-N. The full InChI is InChI=1S/C24H33N3O.C7H7F.C7H14/c1-4-5-9-21-17-25-14-11-22(21)24(28)27-15-12-20(13-16-27)19(3)26-23-10-7-6-8-18(23)2;1-6-3-2-4-7(8)5-6;1-2-3-4-7-5-6-7/h5-11,14,19-20,25-26H,4,12-13,15-17H2,1-3H3;2-5H,1H3;7H,2-6H2,1H3/b9-5-;;.
What are the key properties of [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene?
[3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene has a molecular weight of 587.87 g/mol, XLogP of 9.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-but-1-enyl]-1,2-dihydropyridin-4-yl]-[4-[1-(2-methylanilino)ethyl]piperidin-1-yl]methanone;butylcyclopropane;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177143085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).