N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride

C36H44Cl3N3O2 — CID 67565856

IUPACN-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride
SMILESCCC(=O)NCC1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)N2CCCCC2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C36H43Cl2N3O2.ClH/c1-2-34(42)39-26-36(29-14-8-4-9-15-29)18-22-41(23-19-36)32(28-16-17-30(37)31(38)24-28)25-33(40-20-10-5-11-21-40)35(43)27-12-6-3-7-13-27;/h3-4,6-9,12-17,24,32-33H,2,5,10-11,18-23,25-26H2,1H3,(H,39,42);1H
InChIKeyVRSYEXQIZDBMQL-UHFFFAOYSA-N
MW657.13 g/mol
LogP8.14
Rot. Bonds11

About N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride

N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride (PubChem CID 67565856) has the molecular formula C36H44Cl3N3O2 and a molecular weight of 657.13 g/mol. Its IUPAC name is N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride
PubChem CID67565856
Molecular FormulaC36H44Cl3N3O2
Molecular Weight657.13 g/mol
Exact Mass655.25
IUPAC NameN-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride
SMILESCCC(=O)NCC1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)N2CCCCC2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C36H43Cl2N3O2.ClH/c1-2-34(42)39-26-36(29-14-8-4-9-15-29)18-22-41(23-19-36)32(28-16-17-30(37)31(38)24-28)25-33(40-20-10-5-11-21-40)35(43)27-12-6-3-7-13-27;/h3-4,6-9,12-17,24,32-33H,2,5,10-11,18-23,25-26H2,1H3,(H,39,42);1H
InChIKeyVRSYEXQIZDBMQL-UHFFFAOYSA-N
XLogP8.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.13
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]benzamide;hydrochloride
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CID 67565720
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N-[(1-phenylcyclopentyl)methyl]-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 44667750
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(2S)-N-[(4-phenyloxan-4-yl)methyl]-2-piperidin-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride?
The IUPAC name of N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride (CID 67565856) is N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride.
What is the SMILES notation for N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride?
The canonical SMILES for N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride is CCC(=O)NCC1(c2ccccc2)CCN(C(CC(C(=O)c2ccccc2)N2CCCCC2)c2ccc(Cl)c(Cl)c2)CC1.Cl.
What is the InChIKey of N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride?
The InChIKey is VRSYEXQIZDBMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43Cl2N3O2.ClH/c1-2-34(42)39-26-36(29-14-8-4-9-15-29)18-22-41(23-19-36)32(28-16-17-30(37)31(38)24-28)25-33(40-20-10-5-11-21-40)35(43)27-12-6-3-7-13-27;/h3-4,6-9,12-17,24,32-33H,2,5,10-11,18-23,25-26H2,1H3,(H,39,42);1H.
What are the key properties of N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride?
N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride has a molecular weight of 657.13 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(3,4-dichlorophenyl)-4-oxo-4-phenyl-3-piperidin-1-ylbutyl]-4-phenylpiperidin-4-yl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 67565856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).