1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride

C31H42Cl2N4O3 — CID 70683272

IUPAC1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.Cl
InChIInChI=1S/C31H41ClN4O3.ClH/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38;/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38);1H
InChIKeyDEWDZIKZTNCQST-UHFFFAOYSA-N
MW589.61 g/mol
LogP5.11
Rot. Bonds9

About 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride

1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 70683272) has the molecular formula C31H42Cl2N4O3 and a molecular weight of 589.61 g/mol. Its IUPAC name is 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride
PubChem CID70683272
Molecular FormulaC31H42Cl2N4O3
Molecular Weight589.61 g/mol
Exact Mass588.26
IUPAC Name1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.Cl
InChIInChI=1S/C31H41ClN4O3.ClH/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38;/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38);1H
InChIKeyDEWDZIKZTNCQST-UHFFFAOYSA-N
XLogP5.11
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tak-220
CID 5275766
1-(3-Chlorophenyl)-4-(4-methylbenzoyl)piperazine
CID 749123
2-chloro-N-[4-(piperidin-1-ylcarbonyl)phenyl]benzamide
CID 887708
N-{3-[4-(4-carbamoylbenzyl)piperidin-1-yl]propyl}-N-(3,4-dichlorophenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 5275762
N-(3,4-dichlorophenyl)-N-(3-{4-[4-(methylcarbamoyl)benzyl]-piperidin-1-yl}propyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 5275763
4-Piperidinecarboxamide, N-(3,4-dichlorophenyl)-N-[3-[4-[[4-[(dimethylamino)carbonyl]phenyl]methyl]-1-piperidinyl]propyl]-1-(methylsulfonyl)-
CID 5275764
1-acetyl-N-{3-[4-(4-carbamoylbenzyl)piperidin-1-yl]propyl}-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 5275765
N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]-1-piperidyl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonyl-piperidine-4-carboxamide
CID 11527582
N-(3-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)benzamide
CID 24884480
1-acetyl-N-[3-(4-benzylpiperazin-1-yl)propyl]-N-(3-chloro-4-methyl-phenyl)piperidine-4-carboxamide
CID 51038023
1-acetyl-N-[3-(4-benzoylpiperazin-1-yl)propyl]-N-(3-chloro-4-methyl-phenyl)piperidine-4-carboxamide
CID 51038024
1-acetyl-N-(3-chlorophenyl)-N-[3-[4-[ethyl-(2-phenylacetyl)amino]piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 76313867

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride (CID 70683272) is 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride is CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.Cl.
What is the InChIKey of 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is DEWDZIKZTNCQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O3.ClH/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38;/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38);1H.
What are the key properties of 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride?
1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 589.61 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 70683272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).