(2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one

C20H24ClN3O — CID 7928563

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one
SMILESC[C@H](Nc1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3O/c1-16(22-19-9-7-18(21)8-10-19)20(25)24-13-11-23(12-14-24)15-17-5-3-2-4-6-17/h2-10,16,22H,11-15H2,1H3/t16-/m0/s1
InChIKeyAONMVVQDXWKCCV-INIZCTEOSA-N
MW357.89 g/mol
LogP3.48
Rot. Bonds5

About (2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one

(2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one (PubChem CID 7928563) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one
PubChem CID7928563
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one
SMILESC[C@H](Nc1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3O/c1-16(22-19-9-7-18(21)8-10-19)20(25)24-13-11-23(12-14-24)15-17-5-3-2-4-6-17/h2-10,16,22H,11-15H2,1H3/t16-/m0/s1
InChIKeyAONMVVQDXWKCCV-INIZCTEOSA-N
XLogP3.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-chloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25351776
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 112764706
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
1-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-2-cyclopropylethanone
CID 110301107
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9041528
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96574812

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one (CID 7928563) is (2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one is C[C@H](Nc1ccc(Cl)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one?
The InChIKey is AONMVVQDXWKCCV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-16(22-19-9-7-18(21)8-10-19)20(25)24-13-11-23(12-14-24)15-17-5-3-2-4-6-17/h2-10,16,22H,11-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one?
(2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one has a molecular weight of 357.89 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-2-(4-chloroanilino)propan-1-one is sourced from PubChem (CID 7928563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).