2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide

C29H29Cl3F2N2O2 — CID 15981186

About 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide

2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide (PubChem CID 15981186) has the molecular formula C29H29Cl3F2N2O2 and a molecular weight of 581.92 g/mol. Its IUPAC name is 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide
• PubChem CID: 15981186
• Molecular Formula: C29H29Cl3F2N2O2
• Molecular Weight: 581.92 g/mol
• Exact Mass: 580.13
• IUPAC Name: 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide
• SMILES: NCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
• InChI: InChI=1S/C29H29Cl3F2N2O2/c30-23-5-1-4-20(26(23)31)17-36(22-10-11-22)29(37)21(16-35)15-19-8-6-18(7-9-19)3-2-14-38-28-25(34)13-12-24(33)27(28)32/h1,4-9,12-13,21-22H,2-3,10-11,14-17,35H2
• InChIKey: ARKBMNLTGFBKCG-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.92
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide?

The IUPAC name of 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide (CID 15981186) is 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide.

What is the SMILES notation for 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide?

The canonical SMILES for 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide is NCC(Cc1ccc(CCCOc2c(F)ccc(F)c2Cl)cc1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1.

What is the InChIKey of 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide?

The InChIKey is ARKBMNLTGFBKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl3F2N2O2/c30-23-5-1-4-20(26(23)31)17-36(22-10-11-22)29(37)21(16-35)15-19-8-6-18(7-9-19)3-2-14-38-28-25(34)13-12-24(33)27(28)32/h1,4-9,12-13,21-22H,2-3,10-11,14-17,35H2.

What are the key properties of 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide?

2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide has a molecular weight of 581.92 g/mol, XLogP of 7.25, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide is sourced from PubChem (CID 15981186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).