N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide

C29H33N3O2 — CID 1055877

IUPACN-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
SMILESCCC(CC)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C29H33N3O2/c1-3-22(4-2)29(34)32-20-18-31(19-21-32)27-16-14-26(15-17-27)30-28(33)25-12-10-24(11-13-25)23-8-6-5-7-9-23/h5-17,22H,3-4,18-21H2,1-2H3,(H,30,33)
InChIKeyKLDRRSPWLJEXTM-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.69
Rot. Bonds7

About N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide

N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide (PubChem CID 1055877) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
PubChem CID1055877
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC NameN-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
SMILESCCC(CC)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C29H33N3O2/c1-3-22(4-2)29(34)32-20-18-31(19-21-32)27-16-14-26(15-17-27)30-28(33)25-12-10-24(11-13-25)23-8-6-5-7-9-23/h5-17,22H,3-4,18-21H2,1-2H3,(H,30,33)
InChIKeyKLDRRSPWLJEXTM-UHFFFAOYSA-N
XLogP5.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.69
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

N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055949
(2R)-2-chloro-N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1055885
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-phenylbenzamide
CID 1087164
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]nonanamide
CID 4553129
N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109048202
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
4-chloro-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055951
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-pyridin-4-ylbenzamide
CID 71762286

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide (CID 1055877) is N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide is CCC(CC)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?
The InChIKey is KLDRRSPWLJEXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-3-22(4-2)29(34)32-20-18-31(19-21-32)27-16-14-26(15-17-27)30-28(33)25-12-10-24(11-13-25)23-8-6-5-7-9-23/h5-17,22H,3-4,18-21H2,1-2H3,(H,30,33).
What are the key properties of N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide?
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide has a molecular weight of 455.60 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide is sourced from PubChem (CID 1055877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).