4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide

C18H15ClN4O3 — CID 139793784

IUPAC4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide
SMILESNC(=O)c1ccc(CCNc2c([N+](=O)[O-])c(Cl)nc3ccccc23)cc1
InChIInChI=1S/C18H15ClN4O3/c19-17-16(23(25)26)15(13-3-1-2-4-14(13)22-17)21-10-9-11-5-7-12(8-6-11)18(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22)
InChIKeyQDTSCOSZYPZTKE-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.55
Rot. Bonds6

About 4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide

4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide (PubChem CID 139793784) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide
PubChem CID139793784
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide
SMILESNC(=O)c1ccc(CCNc2c([N+](=O)[O-])c(Cl)nc3ccccc23)cc1
InChIInChI=1S/C18H15ClN4O3/c19-17-16(23(25)26)15(13-3-1-2-4-14(13)22-17)21-10-9-11-5-7-12(8-6-11)18(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22)
InChIKeyQDTSCOSZYPZTKE-UHFFFAOYSA-N
XLogP3.55
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-chloro-3-nitroquinolin-4-amine
CID 46830485
2-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethoxy]ethanol
CID 89493332
2-chloro-3-nitro-N-prop-2-enylquinolin-4-amine
CID 59007293
tert-butyl N-[(E)-4-[(2-chloro-3-nitroquinolin-4-yl)amino]-3-methylbut-2-enyl]carbamate
CID 177290893
2-(benzylamino)-3-nitroquinoline-4-carboxamide
CID 142661071
2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one
CID 159729551
2-chloro-4-(3,3-dimethylbutyl)-3-nitroquinoline;ethane
CID 123208430
4-(2-phenylethyl)benzamide
CID 23130460
3-amino-4-nitroquinoline-2-carboxamide
CID 19034639
2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
CID 89493370
4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 24903149
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide?
The IUPAC name of 4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide (CID 139793784) is 4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide is NC(=O)c1ccc(CCNc2c([N+](=O)[O-])c(Cl)nc3ccccc23)cc1.
What is the InChIKey of 4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide?
The InChIKey is QDTSCOSZYPZTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c19-17-16(23(25)26)15(13-3-1-2-4-14(13)22-17)21-10-9-11-5-7-12(8-6-11)18(20)24/h1-8H,9-10H2,(H2,20,24)(H,21,22).
What are the key properties of 4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide?
4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide has a molecular weight of 370.80 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chloro-3-nitroquinolin-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 139793784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).