N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide

C21H27N3O — CID 11602491

IUPACN-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide
SMILESCC(C)c1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O/c1-17(2)19-10-8-18(9-11-19)16-23-12-14-24(15-13-23)21(25)22-20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3,(H,22,25)
InChIKeyPUDRQRBGDLVLOD-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.16
Rot. Bonds4

About N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide

N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 11602491) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide
PubChem CID11602491
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide
SMILESCC(C)c1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O/c1-17(2)19-10-8-18(9-11-19)16-23-12-14-24(15-13-23)21(25)22-20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3,(H,22,25)
InChIKeyPUDRQRBGDLVLOD-UHFFFAOYSA-N
XLogP4.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide (CID 11602491) is N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide is CC(C)c1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is PUDRQRBGDLVLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17(2)19-10-8-18(9-11-19)16-23-12-14-24(15-13-23)21(25)22-20-6-4-3-5-7-20/h3-11,17H,12-16H2,1-2H3,(H,22,25).
What are the key properties of N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide?
N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 11602491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).