6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide

C25H31ClN4O3 — CID 158168533

IUPAC6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide
SMILESCCC(=O)CN(C(=O)c1ccc(NC(C)=O)nc1)C1CCC(CN)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H31ClN4O3/c1-3-22(32)15-30(24(33)18-7-8-23(28-14-18)29-17(2)31)21-9-11-25(16-27,12-10-21)19-5-4-6-20(26)13-19/h4-8,13-14,21H,3,9-12,15-16,27H2,1-2H3,(H,28,29,31)
InChIKeyOMTGHYZBSAVHQS-UHFFFAOYSA-N
MW471.00 g/mol
LogP3.95
Rot. Bonds8

About 6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide

6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide (PubChem CID 158168533) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is 6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide
PubChem CID158168533
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC Name6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide
SMILESCCC(=O)CN(C(=O)c1ccc(NC(C)=O)nc1)C1CCC(CN)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H31ClN4O3/c1-3-22(32)15-30(24(33)18-7-8-23(28-14-18)29-17(2)31)21-9-11-25(16-27,12-10-21)19-5-4-6-20(26)13-19/h4-8,13-14,21H,3,9-12,15-16,27H2,1-2H3,(H,28,29,31)
InChIKeyOMTGHYZBSAVHQS-UHFFFAOYSA-N
XLogP3.95
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide?
The IUPAC name of 6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide (CID 158168533) is 6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide?
The canonical SMILES for 6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide is CCC(=O)CN(C(=O)c1ccc(NC(C)=O)nc1)C1CCC(CN)(c2cccc(Cl)c2)CC1.
What is the InChIKey of 6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide?
The InChIKey is OMTGHYZBSAVHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-3-22(32)15-30(24(33)18-7-8-23(28-14-18)29-17(2)31)21-9-11-25(16-27,12-10-21)19-5-4-6-20(26)13-19/h4-8,13-14,21H,3,9-12,15-16,27H2,1-2H3,(H,28,29,31).
What are the key properties of 6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide?
6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide has a molecular weight of 471.00 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-(2-oxobutyl)pyridine-3-carboxamide is sourced from PubChem (CID 158168533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).