(2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide

C21H24ClN3O2 — CID 1056129

IUPAC(2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)[C@H](C)Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c1-15-5-3-4-6-19(15)21(27)25-13-11-24(12-14-25)18-9-7-17(8-10-18)23-20(26)16(2)22/h3-10,16H,11-14H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyQGUZCCNSDOAZTK-INIZCTEOSA-N
MW385.90 g/mol
LogP3.52
Rot. Bonds4

About (2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide

(2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide (PubChem CID 1056129) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
PubChem CID1056129
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)[C@H](C)Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c1-15-5-3-4-6-19(15)21(27)25-13-11-24(12-14-25)18-9-7-17(8-10-18)23-20(26)16(2)22/h3-10,16H,11-14H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyQGUZCCNSDOAZTK-INIZCTEOSA-N
XLogP3.52
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide
CID 3393512
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056092
3-methyl-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 4501384
3,4-dimethyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500935
2-methoxy-3-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2948670
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 78777425
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1392008
2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4501591
1-(2,4-dimethoxyphenyl)-3-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]urea
CID 1056825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide (CID 1056129) is (2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)[C@H](C)Cl)cc2)CC1.
What is the InChIKey of (2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide?
The InChIKey is QGUZCCNSDOAZTK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-15-5-3-4-6-19(15)21(27)25-13-11-24(12-14-25)18-9-7-17(8-10-18)23-20(26)16(2)22/h3-10,16H,11-14H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide?
(2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide has a molecular weight of 385.90 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 1056129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).