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

C26H29ClN2O2 — CID 90339525

IUPAC(3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
SMILESCOC(CCl)CNc1ccc([C@@H](CC(=O)c2ccnc(C)c2)c2ccccc2C)cc1
InChIInChI=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
InChIKeyCGFJOXUQQKYWCX-XSWBTSGESA-N
MW436.98 g/mol
LogP5.77
Rot. Bonds10

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 CID90339525
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name(3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
SMILESCOC(CCl)CNc1ccc([C@@H](CC(=O)c2ccnc(C)c2)c2ccccc2C)cc1
InChIInChI=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
InChIKeyCGFJOXUQQKYWCX-XSWBTSGESA-N
XLogP5.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).