N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide

C18H24ClN4O+ — CID 7189220

IUPACN-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C18H23ClN4O/c1-2-3-7-21-18(24)23-11-9-22(10-12-23)17-6-8-20-16-13-14(19)4-5-15(16)17/h4-6,8,13H,2-3,7,9-12H2,1H3,(H,21,24)/p+1
InChIKeyZPMLDXVANWTUCU-UHFFFAOYSA-O
MW347.87 g/mol
LogP2.94
Rot. Bonds4

About N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide

N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide (PubChem CID 7189220) has the molecular formula C18H24ClN4O+ and a molecular weight of 347.87 g/mol. Its IUPAC name is N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
PubChem CID7189220
Molecular FormulaC18H24ClN4O+
Molecular Weight347.87 g/mol
Exact Mass347.16
IUPAC NameN-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C18H23ClN4O/c1-2-3-7-21-18(24)23-11-9-22(10-12-23)17-6-8-20-16-13-14(19)4-5-15(16)17/h4-6,8,13H,2-3,7,9-12H2,1H3,(H,21,24)/p+1
InChIKeyZPMLDXVANWTUCU-UHFFFAOYSA-O
XLogP2.94
TPSA49.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113103935
N-(2-chloro-6-methylphenyl)-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189217
N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
4-(7-chloroquinolin-1-ium-4-yl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 40776448
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224
1-[4-(7-chloroquinolin-1-ium-4-yl)piperazin-1-yl]-2-phenylethanone
CID 7211832
N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4310467
7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium
CID 6934369
N-butyl-4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazine-1-carboxamide
CID 7211138
N-butylaziridine-1-carboxamide
CID 55206947
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
N-butyl-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113103949

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide (CID 7189220) is N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2cc[nH+]c3cc(Cl)ccc23)CC1.
What is the InChIKey of N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide?
The InChIKey is ZPMLDXVANWTUCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23ClN4O/c1-2-3-7-21-18(24)23-11-9-22(10-12-23)17-6-8-20-16-13-14(19)4-5-15(16)17/h4-6,8,13H,2-3,7,9-12H2,1H3,(H,21,24)/p+1.
What are the key properties of N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide?
N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide has a molecular weight of 347.87 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 7189220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).