N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide

C21H21ClN2O — CID 1459799

IUPACN-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide
SMILESCCC(=O)N(Cc1ccccc1)Cc1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C21H21ClN2O/c1-3-20(25)24(13-16-7-5-4-6-8-16)14-18-12-17-11-15(2)9-10-19(17)23-21(18)22/h4-12H,3,13-14H2,1-2H3
InChIKeyURPCMLCQDQQOMU-UHFFFAOYSA-N
MW352.87 g/mol
LogP5.14
Rot. Bonds5

About N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide

N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide (PubChem CID 1459799) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide.

Molecular Properties

Compound NameN-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide
PubChem CID1459799
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC NameN-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide
SMILESCCC(=O)N(Cc1ccccc1)Cc1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C21H21ClN2O/c1-3-20(25)24(13-16-7-5-4-6-8-16)14-18-12-17-11-15(2)9-10-19(17)23-21(18)22/h4-12H,3,13-14H2,1-2H3
InChIKeyURPCMLCQDQQOMU-UHFFFAOYSA-N
XLogP5.14
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1459808
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-methoxy-N-(thiophen-2-ylmethyl)acetamide
CID 1459828
1-[(2-chloro-6-methylquinolin-3-yl)methyl]-1-[(2-methoxyphenyl)methyl]-3,3-dimethylurea
CID 1459843
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 1459845
1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea
CID 23913689
N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-2-methoxy-N-(2-phenylethyl)acetamide
CID 1460030
N-benzyl-N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 3215107
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-2-fluoro-N-[(3-methylphenyl)methyl]benzamide
CID 3229754
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-cyclopentylacetamide
CID 856829
N-[(2-chloro-6-methylquinolin-3-yl)methyl]-N-cyclopentylcyclopropanecarboxamide
CID 856830
N-[(2-chloro-6-ethoxyquinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-methoxyacetamide
CID 1459994

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide?
The IUPAC name of N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide (CID 1459799) is N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide.
What is the SMILES notation for N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide?
The canonical SMILES for N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide is CCC(=O)N(Cc1ccccc1)Cc1cc2cc(C)ccc2nc1Cl.
What is the InChIKey of N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide?
The InChIKey is URPCMLCQDQQOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-3-20(25)24(13-16-7-5-4-6-8-16)14-18-12-17-11-15(2)9-10-19(17)23-21(18)22/h4-12H,3,13-14H2,1-2H3.
What are the key properties of N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide?
N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide has a molecular weight of 352.87 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2-chloro-6-methylquinolin-3-yl)methyl]propanamide is sourced from PubChem (CID 1459799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).