(2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C22H28ClN3O2 — CID 9258253

IUPAC(2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H28ClN3O2/c1-17(22(27)24-15-18-6-8-21(28-2)9-7-18)26-12-10-25(11-13-26)16-19-4-3-5-20(23)14-19/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyOIHFKWHKFUMQSQ-KRWDZBQOSA-N
MW401.94 g/mol
LogP3.17
Rot. Bonds7

About (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide

(2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 9258253) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID9258253
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H28ClN3O2/c1-17(22(27)24-15-18-6-8-21(28-2)9-7-18)26-12-10-25(11-13-26)16-19-4-3-5-20(23)14-19/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyOIHFKWHKFUMQSQ-KRWDZBQOSA-N
XLogP3.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 1439182
(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266113
(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740
(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196
(2R)-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40680683
N-[(4-methoxyphenyl)methyl]-2-piperazin-1-ylpropanamide
CID 43089556
(2S)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9130125
4-[2-(3-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108183
2-(3-chlorophenoxy)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55728053
N-(benzylcarbamoyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470639
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 9258253) is (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@H](C)N2CCN(Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is OIHFKWHKFUMQSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-17(22(27)24-15-18-6-8-21(28-2)9-7-18)26-12-10-25(11-13-26)16-19-4-3-5-20(23)14-19/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 401.94 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9258253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).