N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide

C29H40N4O3 — CID 4006835

IUPACN-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide
SMILESCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)N1CCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C29H40N4O3/c1-2-3-4-5-12-17-27(34)31-26(22-24-13-8-6-9-14-24)28(35)32-18-20-33(21-19-32)29(36)30-23-25-15-10-7-11-16-25/h6-11,13-16,26H,2-5,12,17-23H2,1H3,(H,30,36)(H,31,34)
InChIKeyDKKHEAVYWRPVGO-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.13
Rot. Bonds12

About N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide

N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide (PubChem CID 4006835) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide
PubChem CID4006835
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC NameN-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide
SMILESCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)N1CCN(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C29H40N4O3/c1-2-3-4-5-12-17-27(34)31-26(22-24-13-8-6-9-14-24)28(35)32-18-20-33(21-19-32)29(36)30-23-25-15-10-7-11-16-25/h6-11,13-16,26H,2-5,12,17-23H2,1H3,(H,30,36)(H,31,34)
InChIKeyDKKHEAVYWRPVGO-UHFFFAOYSA-N
XLogP4.13
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(2S)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]octadec-9-enamide
CID 14500780
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 42707480
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]butanamide
CID 110347349
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
CID 160842704
CID 160842704
N-benzylundecanamide
CID 5078198
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide (CID 4006835) is N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide is CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)N1CCN(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide?
The InChIKey is DKKHEAVYWRPVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-2-3-4-5-12-17-27(34)31-26(22-24-13-8-6-9-14-24)28(35)32-18-20-33(21-19-32)29(36)30-23-25-15-10-7-11-16-25/h6-11,13-16,26H,2-5,12,17-23H2,1H3,(H,30,36)(H,31,34).
What are the key properties of N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide?
N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide has a molecular weight of 492.66 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(octanoylamino)-3-phenylpropanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 4006835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).