N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide

C13H15ClN4O — CID 60970982

IUPACN-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide
SMILESN#CCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H15ClN4O/c14-11-1-3-12(4-2-11)16-13(19)18-9-7-17(6-5-15)8-10-18/h1-4H,6-10H2,(H,16,19)
InChIKeyKUHWEUNYDSXXJC-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.01
Rot. Bonds2

About N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide

N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide (PubChem CID 60970982) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide
PubChem CID60970982
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC NameN-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide
SMILESN#CCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H15ClN4O/c14-11-1-3-12(4-2-11)16-13(19)18-9-7-17(6-5-15)8-10-18/h1-4H,6-10H2,(H,16,19)
InChIKeyKUHWEUNYDSXXJC-UHFFFAOYSA-N
XLogP2.01
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 60971116
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 17478962
N-(4-chlorophenyl)-4-cyanopiperidine-1-carboxamide
CID 60969957
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293497
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
4-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113107881
4-[2-(4-chlorophenyl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113109898
N-(4-chlorophenyl)-4-(3-phenylpropyl)piperazine-1-carboxamide
CID 113110115
4-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 6470831
N-(4-chlorophenyl)-4-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 110412057
4-[(2-bromophenyl)methyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 19293584

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide (CID 60970982) is N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide is N#CCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide?
The InChIKey is KUHWEUNYDSXXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c14-11-1-3-12(4-2-11)16-13(19)18-9-7-17(6-5-15)8-10-18/h1-4H,6-10H2,(H,16,19).
What are the key properties of N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide has a molecular weight of 278.74 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(cyanomethyl)piperazine-1-carboxamide is sourced from PubChem (CID 60970982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).