N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide

C25H26ClN7O — CID 44567883

IUPACN-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(/C(=N/c2cccc3ncccc23)NC#N)CCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN7O/c1-17(2)23-15-32(13-14-33(23)25(34)30-19-10-8-18(26)9-11-19)24(29-16-27)31-22-7-3-6-21-20(22)5-4-12-28-21/h3-12,17,23H,13-15H2,1-2H3,(H,29,31)(H,30,34)
InChIKeyYWEXTAVBYSAJMD-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.82
Rot. Bonds3

About N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide

N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide (PubChem CID 44567883) has the molecular formula C25H26ClN7O and a molecular weight of 475.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide
PubChem CID44567883
Molecular FormulaC25H26ClN7O
Molecular Weight475.98 g/mol
Exact Mass475.19
IUPAC NameN-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(/C(=N/c2cccc3ncccc23)NC#N)CCN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN7O/c1-17(2)23-15-32(13-14-33(23)25(34)30-19-10-8-18(26)9-11-19)24(29-16-27)31-22-7-3-6-21-20(22)5-4-12-28-21/h3-12,17,23H,13-15H2,1-2H3,(H,29,31)(H,30,34)
InChIKeyYWEXTAVBYSAJMD-UHFFFAOYSA-N
XLogP4.82
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.82
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

A804598
CID 53325874
1-(4-Chlorophenyl)-3-quinolin-8-ylurea
CID 699033
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)urea
CID 46919120
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
1,6-Naphthyridine 33
CID 5330143
1,6-Naphthyridine 36
CID 5330146
7-Chloro-4-[4-(4-trifluoromethylphenylaminocarbonyl)piperazin-1-yl]quinoline
CID 2809985
6-chloro-1-methyl-4-(1-(quinolin-6-ylmethyl)piperidin-4-ylamino)quinazolin-2(1H)-one
CID 10025899
2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]acetamide
CID 11270845
4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]piperidine-1-carboxamide
CID 18435980
4-phenyl-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]piperidine-1-carboxamide
CID 18436118
1-(3,5-Dichlorophenyl)-3-quinolin-4-ylurea;hydrochloride
CID 18475668

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide (CID 44567883) is N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide is CC(C)C1CN(/C(=N/c2cccc3ncccc23)NC#N)CCN1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is YWEXTAVBYSAJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O/c1-17(2)23-15-32(13-14-33(23)25(34)30-19-10-8-18(26)9-11-19)24(29-16-27)31-22-7-3-6-21-20(22)5-4-12-28-21/h3-12,17,23H,13-15H2,1-2H3,(H,29,31)(H,30,34).
What are the key properties of N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-2-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 4.82, 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)-2-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 44567883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).