1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one

C30H38Cl2N2O — CID 100991092

IUPAC1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCC(CCCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C30H38Cl2N2O/c1-23(2)20-29(35)34-17-7-15-30(22-34,26-10-11-27(31)28(32)21-26)14-6-16-33-18-12-25(13-19-33)24-8-4-3-5-9-24/h3-5,8-11,20-21,25H,6-7,12-19,22H2,1-2H3
InChIKeyVYXVJCKZLVYSSB-UHFFFAOYSA-N
MW513.55 g/mol
LogP7.48
Rot. Bonds7

About 1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one

1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 100991092) has the molecular formula C30H38Cl2N2O and a molecular weight of 513.55 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one
PubChem CID100991092
Molecular FormulaC30H38Cl2N2O
Molecular Weight513.55 g/mol
Exact Mass512.24
IUPAC Name1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCCC(CCCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C30H38Cl2N2O/c1-23(2)20-29(35)34-17-7-15-30(22-34,26-10-11-27(31)28(32)21-26)14-6-16-33-18-12-25(13-19-33)24-8-4-3-5-9-24/h3-5,8-11,20-21,25H,6-7,12-19,22H2,1-2H3
InChIKeyVYXVJCKZLVYSSB-UHFFFAOYSA-N
XLogP7.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 15406580
[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 21300148
N-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide;hydrate;hydrochloride
CID 139678217
3-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 23294214
CID 137328762
CID 137328762
[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride
CID 22741815
[3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidin-1-yl]-phenylmethanone
CID 22741724
2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride
CID 22741788
[3-(3,4-dichlorophenyl)-3-[3-[4-[methyl(pentyl)amino]-4-phenylpiperidin-1-yl]propyl]piperidin-1-yl]-phenylmethanone
CID 57095419
[1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 22741760
tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
CID 10674524
3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one
CID 69120718

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one (CID 100991092) is 1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCCC(CCCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is VYXVJCKZLVYSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N2O/c1-23(2)20-29(35)34-17-7-15-30(22-34,26-10-11-27(31)28(32)21-26)14-6-16-33-18-12-25(13-19-33)24-8-4-3-5-9-24/h3-5,8-11,20-21,25H,6-7,12-19,22H2,1-2H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one?
1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 513.55 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 100991092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).