N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide

C25H24ClN7O — CID 59690075

IUPACN-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide
SMILESN#CN/C(=N\c1cccc2ncccc12)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1C1CC1
InChIInChI=1S/C25H24ClN7O/c26-18-8-10-19(11-9-18)30-25(34)32-13-14-33(23(15-32)17-6-7-17)24(29-16-27)31-22-5-1-4-21-20(22)3-2-12-28-21/h1-5,8-12,17,23H,6-7,13-15H2,(H,29,31)(H,30,34)
InChIKeyYANOLECXNOBQHB-UHFFFAOYSA-N
MW473.97 g/mol
LogP4.57
Rot. Bonds3

About N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide

N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide (PubChem CID 59690075) 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'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide
PubChem CID59690075
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC NameN-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide
SMILESN#CN/C(=N\c1cccc2ncccc12)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1C1CC1
InChIInChI=1S/C25H24ClN7O/c26-18-8-10-19(11-9-18)30-25(34)32-13-14-33(23(15-32)17-6-7-17)24(29-16-27)31-22-5-1-4-21-20(22)3-2-12-28-21/h1-5,8-12,17,23H,6-7,13-15H2,(H,29,31)(H,30,34)
InChIKeyYANOLECXNOBQHB-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
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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Launch Full Analysis

Related Compounds

(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689576
N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689938
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methyl-3-pyridinyl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 59689429
N-(4-chlorophenyl)-4-[N-cyano-N'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689960
4-(2-chloropyrimidin-4-yl)-N-cyano-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689427
4-(6-chloro-2-pyridinyl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690036
N-(4-chlorophenyl)-4-[N-cyano-N'-(2-methylphenyl)carbamimidoyl]-2-(3,5-difluorophenyl)piperazine-1-carboxamide
CID 59689487
4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690292
4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689603
N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689677
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-pentylpiperazine-1-carboxamide
CID 59690080

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide (CID 59690075) is N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide is N#CN/C(=N\c1cccc2ncccc12)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1C1CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide?
The InChIKey is YANOLECXNOBQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O/c26-18-8-10-19(11-9-18)30-25(34)32-13-14-33(23(15-32)17-6-7-17)24(29-16-27)31-22-5-1-4-21-20(22)3-2-12-28-21/h1-5,8-12,17,23H,6-7,13-15H2,(H,29,31)(H,30,34).
What are the key properties of N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide has a molecular weight of 473.97 g/mol, XLogP of 4.57, 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'-quinolin-5-ylcarbamimidoyl)-3-cyclopropylpiperazine-1-carboxamide is sourced from PubChem (CID 59690075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).