N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide

C21H21Cl2N4O+ — CID 7189217

IUPACN-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H20Cl2N4O/c1-14-3-2-4-17(23)20(14)25-21(28)27-11-9-26(10-12-27)19-7-8-24-18-13-15(22)5-6-16(18)19/h2-8,13H,9-12H2,1H3,(H,25,28)/p+1
InChIKeyCXAQLSDDHPZFDO-UHFFFAOYSA-O
MW416.33 g/mol
LogP4.62
Rot. Bonds2

About N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide

N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide (PubChem CID 7189217) has the molecular formula C21H21Cl2N4O+ and a molecular weight of 416.33 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
PubChem CID7189217
Molecular FormulaC21H21Cl2N4O+
Molecular Weight416.33 g/mol
Exact Mass415.11
IUPAC NameN-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H20Cl2N4O/c1-14-3-2-4-17(23)20(14)25-21(28)27-11-9-26(10-12-27)19-7-8-24-18-13-15(22)5-6-16(18)19/h2-8,13H,9-12H2,1H3,(H,25,28)/p+1
InChIKeyCXAQLSDDHPZFDO-UHFFFAOYSA-O
XLogP4.62
TPSA49.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 40776448
N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189220
4-(2-chlorophenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 23849763
7-chloro-4-(4-phenylpiperazin-1-yl)quinolin-1-ium
CID 7786020
1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone
CID 7211832
4-(2-chlorophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 3669045
N-(2-chloro-6-methylphenyl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 86795696
7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium
CID 6934369
4-(3-chloro-4-methylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111875
N-(2-chloro-6-methylphenyl)-4-[4-(cyclohexylcarbamoylamino)phenyl]piperazine-1-carboxamide
CID 91221530
N-(2-chloro-6-methylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide
CID 7176528
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 113112852

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide (CID 7189217) is N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide is Cc1cccc(Cl)c1NC(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide?
The InChIKey is CXAQLSDDHPZFDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20Cl2N4O/c1-14-3-2-4-17(23)20(14)25-21(28)27-11-9-26(10-12-27)19-7-8-24-18-13-15(22)5-6-16(18)19/h2-8,13H,9-12H2,1H3,(H,25,28)/p+1.
What are the key properties of N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide?
N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide has a molecular weight of 416.33 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 7189217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).