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

C28H30ClN7O — CID 44567972

IUPACN-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCN(C)Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C28H30ClN7O/c1-34(2)18-22-10-6-7-11-25(22)33-27(31-20-30)35-16-17-36(26(19-35)21-8-4-3-5-9-21)28(37)32-24-14-12-23(29)13-15-24/h3-15,26H,16-19H2,1-2H3,(H,31,33)(H,32,37)
InChIKeyUVEQLXUXABFFME-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.05
Rot. Bonds5

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

N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide (PubChem CID 44567972) has the molecular formula C28H30ClN7O and a molecular weight of 516.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
PubChem CID44567972
Molecular FormulaC28H30ClN7O
Molecular Weight516.05 g/mol
Exact Mass515.22
IUPAC NameN-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
SMILESCN(C)Cc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C28H30ClN7O/c1-34(2)18-22-10-6-7-11-25(22)33-27(31-20-30)35-16-17-36(26(19-35)21-8-4-3-5-9-21)28(37)32-24-14-12-23(29)13-15-24/h3-15,26H,16-19H2,1-2H3,(H,31,33)(H,32,37)
InChIKeyUVEQLXUXABFFME-UHFFFAOYSA-N
XLogP5.05
TPSA87.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide (CID 44567972) is N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide is CN(C)Cc1ccccc1/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-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
The InChIKey is UVEQLXUXABFFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O/c1-34(2)18-22-10-6-7-11-25(22)33-27(31-20-30)35-16-17-36(26(19-35)21-8-4-3-5-9-21)28(37)32-24-14-12-23(29)13-15-24/h3-15,26H,16-19H2,1-2H3,(H,31,33)(H,32,37).
What are the key properties of N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide has a molecular weight of 516.05 g/mol, XLogP of 5.05, 5 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-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 44567972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).