(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one

C21H26ClN3O — CID 40954300

IUPAC(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O/c1-17(23(2)16-18-8-10-19(22)11-9-18)21(26)25-14-12-24(13-15-25)20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3/t17-/m0/s1
InChIKeyMCWGVNNIVQZYKM-KRWDZBQOSA-N
MW371.91 g/mol
LogP3.51
Rot. Bonds5

About (2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one

(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 40954300) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID40954300
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O/c1-17(23(2)16-18-8-10-19(22)11-9-18)21(26)25-14-12-24(13-15-25)20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3/t17-/m0/s1
InChIKeyMCWGVNNIVQZYKM-KRWDZBQOSA-N
XLogP3.51
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]amino]propanoic acid
CID 119912257
(2R)-2-[benzyl(methyl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 32727669
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
(2S)-2-(4-chloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25351776
(2S)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 94182259
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[benzyl(methyl)amino]propan-1-one
CID 9274787
4-chloro-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 112760576
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]oxamide
CID 167938428
1-[(2R)-2-[(4-chlorophenyl)methyl-methylamino]propanoyl]imidazolidin-2-one
CID 8541173
7-(4-chlorophenyl)-2-(4-phenylpiperazine-1-carbonyl)heptanoic acid
CID 23047802
2-[methyl-[(4-methylphenyl)methyl]amino]-1-piperidin-1-ylpropan-1-one
CID 78786460
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 40954300) is (2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one is C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is MCWGVNNIVQZYKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-17(23(2)16-18-8-10-19(22)11-9-18)21(26)25-14-12-24(13-15-25)20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 371.91 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 40954300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).