N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide

C29H33N3O2 — CID 42315767

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1C
InChIInChI=1S/C29H33N3O2/c1-22-8-9-25(20-23(22)2)28(33)14-15-29(34)30-26-10-12-27(13-11-26)32-18-16-31(17-19-32)21-24-6-4-3-5-7-24/h3-13,20H,14-19,21H2,1-2H3,(H,30,34)
InChIKeyPOKYPVYIXPLDBV-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.23
Rot. Bonds8

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 42315767) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID42315767
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1C
InChIInChI=1S/C29H33N3O2/c1-22-8-9-25(20-23(22)2)28(33)14-15-29(34)30-26-10-12-27(13-11-26)32-18-16-31(17-19-32)21-24-6-4-3-5-7-24/h3-13,20H,14-19,21H2,1-2H3,(H,30,34)
InChIKeyPOKYPVYIXPLDBV-UHFFFAOYSA-N
XLogP5.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46669454
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55699535
2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
N-[4-[4-(4-benzylpiperazin-1-yl)anilino]-4-oxobutyl]cyclopropanecarboxamide
CID 55649863
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050
4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9040199
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 16611504
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55462140
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] pentanoate
CID 18289327

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide (CID 42315767) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1C.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is POKYPVYIXPLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-22-8-9-25(20-23(22)2)28(33)14-15-29(34)30-26-10-12-27(13-11-26)32-18-16-31(17-19-32)21-24-6-4-3-5-7-24/h3-13,20H,14-19,21H2,1-2H3,(H,30,34).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 455.60 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 42315767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).