2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate

C27H34Cl2N2O3 — CID 22405761

IUPAC2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate
SMILESCC(=O)OCCC1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H34Cl2N2O3/c1-20(32)34-17-13-21-10-14-31(15-11-21)16-12-24(23-8-9-25(28)26(29)18-23)19-30(2)27(33)22-6-4-3-5-7-22/h3-9,18,21,24H,10-17,19H2,1-2H3
InChIKeyABDVJDWAZPTZIF-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.90
Rot. Bonds10

About 2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate

2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate (PubChem CID 22405761) has the molecular formula C27H34Cl2N2O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate
PubChem CID22405761
Molecular FormulaC27H34Cl2N2O3
Molecular Weight505.49 g/mol
Exact Mass504.19
IUPAC Name2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate
SMILESCC(=O)OCCC1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H34Cl2N2O3/c1-20(32)34-17-13-21-10-14-31(15-11-21)16-12-24(23-8-9-25(28)26(29)18-23)19-30(2)27(33)22-6-4-3-5-7-22/h3-9,18,21,24H,10-17,19H2,1-2H3
InChIKeyABDVJDWAZPTZIF-UHFFFAOYSA-N
XLogP5.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Saredutant
CID 104974
Benzamide,N-[4-[4-(acetylamino)-4-phenyl-1-piperidinyl]-2-(3,4-dichlorophenyl)butyl]-N-methyl-
CID 9850582
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-hydroxypentan-3-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 54537190
N-[2-(3,4-Dichloro-phenyl)-4-(4-phenyl-piperidin-1-yl)-butyl]-N-methyl-benzamide
CID 9849962
N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-ethyl-1-hydroxy-propyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide
CID 9914111
N-[2-(3,4-Dichloro-phenyl)-4-(3-morpholin-4-yl-azetidin-1-yl)-butyl]-N-methyl-benzamide
CID 10005190
N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide
CID 22405732
N-[2-(3,4-Dichloro-phenyl)-4-(4-propyl-piperidin-1-yl)-butyl]-N-methyl-benzamide
CID 22405734
N-[2-(3,4-dichlorophenyl)-4-[4-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide
CID 22405735
N-{2-(3,4-Dichloro-phenyl)-4-[4-(2-hydroxy-ethyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide
CID 22405743
N-[4-[4-(2-Acetylamino-ethyl)-piperidin-1-yl]-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide
CID 22405753
N-{2-(3,4-Dichloro-phenyl)-4-[4-(1-hydroxy-propyl)-piperidin-1-yl]-butyl}-N-methyl-benzamide
CID 22405758

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate?
The IUPAC name of 2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate (CID 22405761) is 2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate.
What is the SMILES notation for 2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate?
The canonical SMILES for 2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate is CC(=O)OCCC1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate?
The InChIKey is ABDVJDWAZPTZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O3/c1-20(32)34-17-13-21-10-14-31(15-11-21)16-12-24(23-8-9-25(28)26(29)18-23)19-30(2)27(33)22-6-4-3-5-7-22/h3-9,18,21,24H,10-17,19H2,1-2H3.
What are the key properties of 2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate?
2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate has a molecular weight of 505.49 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]ethyl acetate is sourced from PubChem (CID 22405761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).