(3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one

C26H29ClN2O2 — CID 90339525

About (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one

(3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one (PubChem CID 90339525) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
• PubChem CID: 90339525
• Molecular Formula: C26H29ClN2O2
• Molecular Weight: 436.98 g/mol
• Exact Mass: 436.19
• IUPAC Name: (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
• SMILES: COC(CCl)CNc1ccc([C@@H](CC(=O)c2ccnc(C)c2)c2ccccc2C)cc1
• InChI: InChI=1S/C26H29ClN2O2/c1-18-6-4-5-7-24(18)25(15-26(30)21-12-13-28-19(2)14-21)20-8-10-22(11-9-20)29-17-23(16-27)31-3/h4-14,23,25,29H,15-17H2,1-3H3/t23?,25-/m1/s1
• InChIKey: CGFJOXUQQKYWCX-XSWBTSGESA-N
• XLogP: 5.77
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.98
LogP ≤ 5	5.77
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 (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?

The IUPAC name of (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one (CID 90339525) is (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one.

What is the SMILES notation for (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?

The canonical SMILES for (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one is COC(CCl)CNc1ccc([C@@H](CC(=O)c2ccnc(C)c2)c2ccccc2C)cc1.

What is the InChIKey of (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?

The InChIKey is CGFJOXUQQKYWCX-XSWBTSGESA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-18-6-4-5-7-24(18)25(15-26(30)21-12-13-28-19(2)14-21)20-8-10-22(11-9-20)29-17-23(16-27)31-3/h4-14,23,25,29H,15-17H2,1-3H3/t23?,25-/m1/s1.

What are the key properties of (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?

(3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one has a molecular weight of 436.98 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one is sourced from PubChem (CID 90339525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).