N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide

C27H38ClN3O2 — CID 3951622

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide (PubChem CID 3951622) has the molecular formula C27H38ClN3O2 and a molecular weight of 472.07 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide
• PubChem CID: 3951622
• Molecular Formula: C27H38ClN3O2
• Molecular Weight: 472.07 g/mol
• Exact Mass: 471.27
• IUPAC Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide
• SMILES: CCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)C(C)C
• InChI: InChI=1S/C27H38ClN3O2/c1-4-16-30(27(33)21(2)3)20-26(32)31(23-12-6-5-7-13-23)19-24-14-10-17-29(24)18-22-11-8-9-15-25(22)28/h8-11,14-15,17,21,23H,4-7,12-13,16,18-20H2,1-3H3
• InChIKey: QDNQEMMGVCMMOO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.07
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide?

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide (CID 3951622) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide.

What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide?

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide is CCCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)C(C)C.

What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide?

The InChIKey is QDNQEMMGVCMMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O2/c1-4-16-30(27(33)21(2)3)20-26(32)31(23-12-6-5-7-13-23)19-24-14-10-17-29(24)18-22-11-8-9-15-25(22)28/h8-11,14-15,17,21,23H,4-7,12-13,16,18-20H2,1-3H3.

What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide?

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide has a molecular weight of 472.07 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide is sourced from PubChem (CID 3951622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).