1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

C33H45ClN4O3 — CID 57331340

IUPAC1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCCN(Cc1ccc(C)cc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C33H45ClN4O3/c1-4-36(24-27-11-9-25(2)10-12-27)32(40)28-13-19-35(20-14-28)17-6-18-38(31-8-5-7-30(34)23-31)33(41)29-15-21-37(22-16-29)26(3)39/h5,7-12,23,28-29H,4,6,13-22,24H2,1-3H3
InChIKeyYCCWKDGHGCQGDJ-UHFFFAOYSA-N
MW581.20 g/mol
LogP5.39
Rot. Bonds10

About 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 57331340) has the molecular formula C33H45ClN4O3 and a molecular weight of 581.20 g/mol. Its IUPAC name is 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID57331340
Molecular FormulaC33H45ClN4O3
Molecular Weight581.20 g/mol
Exact Mass580.32
IUPAC Name1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCCN(Cc1ccc(C)cc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C33H45ClN4O3/c1-4-36(24-27-11-9-25(2)10-12-27)32(40)28-13-19-35(20-14-28)17-6-18-38(31-8-5-7-30(34)23-31)33(41)29-15-21-37(22-16-29)26(3)39/h5,7-12,23,28-29H,4,6,13-22,24H2,1-3H3
InChIKeyYCCWKDGHGCQGDJ-UHFFFAOYSA-N
XLogP5.39
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.20
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide (CID 57331340) is 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide is CCN(Cc1ccc(C)cc1)C(=O)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is YCCWKDGHGCQGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN4O3/c1-4-36(24-27-11-9-25(2)10-12-27)32(40)28-13-19-35(20-14-28)17-6-18-38(31-8-5-7-30(34)23-31)33(41)29-15-21-37(22-16-29)26(3)39/h5,7-12,23,28-29H,4,6,13-22,24H2,1-3H3.
What are the key properties of 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 581.20 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-(1-acetylpiperidine-4-carbonyl)-3-chloroanilino)propyl]-N-ethyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 57331340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).