4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide

C22H28ClN3O — CID 134797023

IUPAC4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc(-c2ccccc2CN2CCN(C(=O)NC(C)C)CC2)cc1Cl
InChIInChI=1S/C22H28ClN3O/c1-16(2)24-22(27)26-12-10-25(11-13-26)15-19-6-4-5-7-20(19)18-9-8-17(3)21(23)14-18/h4-9,14,16H,10-13,15H2,1-3H3,(H,24,27)
InChIKeyPNMIIZQZNAQYBM-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.55
Rot. Bonds4

About 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 134797023) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID134797023
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCc1ccc(-c2ccccc2CN2CCN(C(=O)NC(C)C)CC2)cc1Cl
InChIInChI=1S/C22H28ClN3O/c1-16(2)24-22(27)26-12-10-25(11-13-26)15-19-6-4-5-7-20(19)18-9-8-17(3)21(23)14-18/h4-9,14,16H,10-13,15H2,1-3H3,(H,24,27)
InChIKeyPNMIIZQZNAQYBM-UHFFFAOYSA-N
XLogP4.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 134797023) is 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide is Cc1ccc(-c2ccccc2CN2CCN(C(=O)NC(C)C)CC2)cc1Cl.
What is the InChIKey of 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is PNMIIZQZNAQYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-16(2)24-22(27)26-12-10-25(11-13-26)15-19-6-4-5-7-20(19)18-9-8-17(3)21(23)14-18/h4-9,14,16H,10-13,15H2,1-3H3,(H,24,27).
What are the key properties of 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 385.94 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 134797023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).