N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

C33H44Cl2N4O2 — CID 24738074

IUPACN-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESCN1CCC(N(C(=O)C2CC2)C2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C33H44Cl2N4O2/c1-36-17-13-28(14-18-36)39(33(41)25-8-9-25)29-15-20-38(21-16-29)19-12-27(26-10-11-30(34)31(35)22-26)23-37(2)32(40)24-6-4-3-5-7-24/h3-7,10-11,22,25,27-29H,8-9,12-21,23H2,1-2H3
InChIKeyJWKIQKVCCKFZSL-UHFFFAOYSA-N
MW599.65 g/mol
LogP6.04
Rot. Bonds10

About N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (PubChem CID 24738074) has the molecular formula C33H44Cl2N4O2 and a molecular weight of 599.65 g/mol. Its IUPAC name is N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
PubChem CID24738074
Molecular FormulaC33H44Cl2N4O2
Molecular Weight599.65 g/mol
Exact Mass598.28
IUPAC NameN-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESCN1CCC(N(C(=O)C2CC2)C2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIInChI=1S/C33H44Cl2N4O2/c1-36-17-13-28(14-18-36)39(33(41)25-8-9-25)29-15-20-38(21-16-29)19-12-27(26-10-11-30(34)31(35)22-26)23-37(2)32(40)24-6-4-3-5-7-24/h3-7,10-11,22,25,27-29H,8-9,12-21,23H2,1-2H3
InChIKeyJWKIQKVCCKFZSL-UHFFFAOYSA-N
XLogP6.04
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
(2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 58970633
N-[2-(3,4-dichlorophenyl)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 19029155
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride
CID 67713411
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 67747255
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 86589869
N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanyl-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide
CID 87739485
N-[2-(3,4-dichlorophenyl)-4-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029117
N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride
CID 22137496
N-[2-(3,4-dichlorophenyl)-4-[4-(2,5-dimethoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029122
N-[2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 19366950

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (CID 24738074) is N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is CN1CCC(N(C(=O)C2CC2)C2CCN(CCC(CN(C)C(=O)c3ccccc3)c3ccc(Cl)c(Cl)c3)CC2)CC1.
What is the InChIKey of N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The InChIKey is JWKIQKVCCKFZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Cl2N4O2/c1-36-17-13-28(14-18-36)39(33(41)25-8-9-25)29-15-20-38(21-16-29)19-12-27(26-10-11-30(34)31(35)22-26)23-37(2)32(40)24-6-4-3-5-7-24/h3-7,10-11,22,25,27-29H,8-9,12-21,23H2,1-2H3.
What are the key properties of N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide has a molecular weight of 599.65 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 24738074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).