3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide

C30H43Cl2N3O2 — CID 3929952

About 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide

3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide (PubChem CID 3929952) has the molecular formula C30H43Cl2N3O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
• PubChem CID: 3929952
• Molecular Formula: C30H43Cl2N3O2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 547.27
• IUPAC Name: 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide
• SMILES: CC(C)CCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)C(C)(C)CCl
• InChI: InChI=1S/C30H43Cl2N3O2/c1-23(2)16-18-34(29(37)30(3,4)22-31)21-28(36)35(25-12-6-5-7-13-25)20-26-14-10-17-33(26)19-24-11-8-9-15-27(24)32/h8-11,14-15,17,23,25H,5-7,12-13,16,18-22H2,1-4H3
• InChIKey: CGSBVXUZDSSCEL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?

The IUPAC name of 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide (CID 3929952) is 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide.

What is the SMILES notation for 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?

The canonical SMILES for 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide is CC(C)CCN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)C(C)(C)CCl.

What is the InChIKey of 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?

The InChIKey is CGSBVXUZDSSCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43Cl2N3O2/c1-23(2)16-18-34(29(37)30(3,4)22-31)21-28(36)35(25-12-6-5-7-13-25)20-26-14-10-17-33(26)19-24-11-8-9-15-27(24)32/h8-11,14-15,17,23,25H,5-7,12-13,16,18-22H2,1-4H3.

What are the key properties of 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide?

3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide has a molecular weight of 548.60 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2,2-dimethyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 3929952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).