N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide

C25H24ClN7O — CID 59689429

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ncccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C25H24ClN7O/c1-18-22(8-5-13-28-18)31-24(29-17-27)32-14-15-33(23(16-32)19-6-3-2-4-7-19)25(34)30-21-11-9-20(26)10-12-21/h2-13,23H,14-16H2,1H3,(H,29,31)(H,30,34)
InChIKeyGQTUMJABPGOKCV-UHFFFAOYSA-N
MW473.97 g/mol
LogP4.69
Rot. Bonds3

About N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide

N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 59689429) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
PubChem CID59689429
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCc1ncccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C25H24ClN7O/c1-18-22(8-5-13-28-18)31-24(29-17-27)32-14-15-33(23(16-32)19-6-3-2-4-7-19)25(34)30-21-11-9-20(26)10-12-21/h2-13,23H,14-16H2,1H3,(H,29,31)(H,30,34)
InChIKeyGQTUMJABPGOKCV-UHFFFAOYSA-N
XLogP4.69
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 44567972
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide
CID 59689487
N-(4-bromophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690601
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,4-difluorophenyl)-2-phenylpiperazine-1-carboxamide
CID 59689765
N-(4-acetylphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59689740
N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-methylphenyl)methyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690699
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3,5-dimethylphenyl)-2-phenylpiperazine-1-carboxamide
CID 59689990
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenyl-N-thiophen-3-ylpiperazine-1-carboxamide
CID 59689588
4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide
CID 59690286
N-(4-chlorophenyl)-4-[N-cyano-N'-(4-phenylbutyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690100
N-(5-chloro-2-methoxyphenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59690676
4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-N-(3-methoxyphenyl)-2-phenylpiperazine-1-carboxamide
CID 59690616

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide (CID 59689429) is N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is Cc1ncccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is GQTUMJABPGOKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O/c1-18-22(8-5-13-28-18)31-24(29-17-27)32-14-15-33(23(16-32)19-6-3-2-4-7-19)25(34)30-21-11-9-20(26)10-12-21/h2-13,23H,14-16H2,1H3,(H,29,31)(H,30,34).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 473.97 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 59689429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).