(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide

C26H35N3O2 — CID 7356460

IUPAC(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide
SMILESCCCCCC(=O)N1CCN(c2ccc(NC(=O)[C@@H](CC)c3ccccc3)cc2)CC1
InChIInChI=1S/C26H35N3O2/c1-3-5-7-12-25(30)29-19-17-28(18-20-29)23-15-13-22(14-16-23)27-26(31)24(4-2)21-10-8-6-9-11-21/h6,8-11,13-16,24H,3-5,7,12,17-20H2,1-2H3,(H,27,31)/t24-/m0/s1
InChIKeyVHKBAZZFZGXVLV-DEOSSOPVSA-N
MW421.59 g/mol
LogP5.05
Rot. Bonds9

About (2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide

(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide (PubChem CID 7356460) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide
PubChem CID7356460
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide
SMILESCCCCCC(=O)N1CCN(c2ccc(NC(=O)[C@@H](CC)c3ccccc3)cc2)CC1
InChIInChI=1S/C26H35N3O2/c1-3-5-7-12-25(30)29-19-17-28(18-20-29)23-15-13-22(14-16-23)27-26(31)24(4-2)21-10-8-6-9-11-21/h6,8-11,13-16,24H,3-5,7,12,17-20H2,1-2H3,(H,27,31)/t24-/m0/s1
InChIKeyVHKBAZZFZGXVLV-DEOSSOPVSA-N
XLogP5.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.05
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide
CID 3393512
N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-2-phenylsulfanylacetamide
CID 3976196
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
(2R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpentanamide
CID 39911400
1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 5224013
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
CID 42767064
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide (CID 7356460) is (2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide is CCCCCC(=O)N1CCN(c2ccc(NC(=O)[C@@H](CC)c3ccccc3)cc2)CC1.
What is the InChIKey of (2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide?
The InChIKey is VHKBAZZFZGXVLV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-3-5-7-12-25(30)29-19-17-28(18-20-29)23-15-13-22(14-16-23)27-26(31)24(4-2)21-10-8-6-9-11-21/h6,8-11,13-16,24H,3-5,7,12,17-20H2,1-2H3,(H,27,31)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide?
(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide has a molecular weight of 421.59 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide is sourced from PubChem (CID 7356460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).