N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide

C28H31N3O2 — CID 3393512

IUPACN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1)c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-3-25(22-10-5-4-6-11-22)27(32)29-23-13-15-24(16-14-23)30-17-19-31(20-18-30)28(33)26-12-8-7-9-21(26)2/h4-16,25H,3,17-20H2,1-2H3,(H,29,32)
InChIKeyUWWZCQBRAGYVAK-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.09
Rot. Bonds6

About N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide

N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide (PubChem CID 3393512) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide
PubChem CID3393512
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1)c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-3-25(22-10-5-4-6-11-22)27(32)29-23-13-15-24(16-14-23)30-17-19-31(20-18-30)28(33)26-12-8-7-9-21(26)2/h4-16,25H,3,17-20H2,1-2H3,(H,29,32)
InChIKeyUWWZCQBRAGYVAK-UHFFFAOYSA-N
XLogP5.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-chloro-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 1056129
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide
CID 7356460
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056092
(2R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpentanamide
CID 39911400
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
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2,2-diphenylacetamide
CID 3462669
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide?
The IUPAC name of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide (CID 3393512) is N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide.
What is the SMILES notation for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide?
The canonical SMILES for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide is CCC(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide?
The InChIKey is UWWZCQBRAGYVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-25(22-10-5-4-6-11-22)27(32)29-23-13-15-24(16-14-23)30-17-19-31(20-18-30)28(33)26-12-8-7-9-21(26)2/h4-16,25H,3,17-20H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide?
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide has a molecular weight of 441.58 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 3393512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).