4-benzhydryl-N-butylpiperazine-1-carboxamide

C22H29N3O — CID 2809754

IUPAC4-benzhydryl-N-butylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H29N3O/c1-2-3-14-23-22(26)25-17-15-24(16-18-25)21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21H,2-3,14-18H2,1H3,(H,23,26)
InChIKeyQRGYLEAVFDZUPV-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.90
Rot. Bonds6

About 4-benzhydryl-N-butylpiperazine-1-carboxamide

4-benzhydryl-N-butylpiperazine-1-carboxamide (PubChem CID 2809754) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-benzhydryl-N-butylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzhydryl-N-butylpiperazine-1-carboxamide
PubChem CID2809754
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name4-benzhydryl-N-butylpiperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H29N3O/c1-2-3-14-23-22(26)25-17-15-24(16-18-25)21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21H,2-3,14-18H2,1H3,(H,23,26)
InChIKeyQRGYLEAVFDZUPV-UHFFFAOYSA-N
XLogP3.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-butylpiperazine-1-carboxamide?
The IUPAC name of 4-benzhydryl-N-butylpiperazine-1-carboxamide (CID 2809754) is 4-benzhydryl-N-butylpiperazine-1-carboxamide.
What is the SMILES notation for 4-benzhydryl-N-butylpiperazine-1-carboxamide?
The canonical SMILES for 4-benzhydryl-N-butylpiperazine-1-carboxamide is CCCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-butylpiperazine-1-carboxamide?
The InChIKey is QRGYLEAVFDZUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-2-3-14-23-22(26)25-17-15-24(16-18-25)21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21H,2-3,14-18H2,1H3,(H,23,26).
What are the key properties of 4-benzhydryl-N-butylpiperazine-1-carboxamide?
4-benzhydryl-N-butylpiperazine-1-carboxamide has a molecular weight of 351.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-butylpiperazine-1-carboxamide is sourced from PubChem (CID 2809754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).