N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide

C21H20ClN3O3 — CID 18132158

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
SMILESCC(C)c1cc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2n1
InChIInChI=1S/C21H20ClN3O3/c1-13(2)20-11-17(16-6-4-5-7-19(16)23-20)21(26)24(3)12-14-10-15(25(27)28)8-9-18(14)22/h4-11,13H,12H2,1-3H3
InChIKeySEHGKUFZFGGTJC-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.19
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide

N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide (PubChem CID 18132158) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
PubChem CID18132158
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
SMILESCC(C)c1cc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2n1
InChIInChI=1S/C21H20ClN3O3/c1-13(2)20-11-17(16-6-4-5-7-19(16)23-20)21(26)24(3)12-14-10-15(25(27)28)8-9-18(14)22/h4-11,13H,12H2,1-3H3
InChIKeySEHGKUFZFGGTJC-UHFFFAOYSA-N
XLogP5.19
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
CID 18209165
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 51298245
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-2-propan-2-ylquinoline-4-carboxamide
CID 24516597
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
CID 78825891
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 51298232
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-methoxyethoxy)-N-methylpyridine-3-carboxamide
CID 47069912
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
CID 16563136
2-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 43564505
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 51298851
N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide
CID 16962037
N-[(2-chloro-5-nitrophenyl)methyl]-2-(dimethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 75396466

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide (CID 18132158) is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide is CC(C)c1cc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c2ccccc2n1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide?
The InChIKey is SEHGKUFZFGGTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-13(2)20-11-17(16-6-4-5-7-19(16)23-20)21(26)24(3)12-14-10-15(25(27)28)8-9-18(14)22/h4-11,13H,12H2,1-3H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide?
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 18132158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).