2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide

C23H22Cl4N2O3 — CID 161422803

About 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide

2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 161422803) has the molecular formula C23H22Cl4N2O3 and a molecular weight of 516.25 g/mol. Its IUPAC name is 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 161422803
• Molecular Formula: C23H22Cl4N2O3
• Molecular Weight: 516.25 g/mol
• Exact Mass: 514.04
• IUPAC Name: 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide
• SMILES: Cc1cc(Cl)cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)CN4CCOCC4)c3)C2(Cl)Cl)c1
• InChI: InChI=1S/C23H22Cl4N2O3/c1-13-8-14(10-15(24)9-13)20-21(23(20,26)27)22(31)28-16-2-3-18(25)17(11-16)19(30)12-29-4-6-32-7-5-29/h2-3,8-11,20-21H,4-7,12H2,1H3,(H,28,31)
• InChIKey: VWYPPKOHUMWGLP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.25
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide (CID 161422803) is 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide is Cc1cc(Cl)cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)CN4CCOCC4)c3)C2(Cl)Cl)c1.

What is the InChIKey of 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is VWYPPKOHUMWGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl4N2O3/c1-13-8-14(10-15(24)9-13)20-21(23(20,26)27)22(31)28-16-2-3-18(25)17(11-16)19(30)12-29-4-6-32-7-5-29/h2-3,8-11,20-21H,4-7,12H2,1H3,(H,28,31).

What are the key properties of 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide?

2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 516.25 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-3-(3-chloro-5-methylphenyl)-N-[4-chloro-3-(2-morpholin-4-ylacetyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 161422803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).