N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide

C23H25ClN2O3 — CID 42706440

IUPACN-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide
SMILESCCCCN(Cc1cc2ccccc2nc1Cl)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H25ClN2O3/c1-4-5-10-26(23(27)17-12-19(28-2)14-20(13-17)29-3)15-18-11-16-8-6-7-9-21(16)25-22(18)24/h6-9,11-14H,4-5,10,15H2,1-3H3
InChIKeyLOKLLFUQTPOWIE-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.35
Rot. Bonds8

About N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide

N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide (PubChem CID 42706440) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide
PubChem CID42706440
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC NameN-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide
SMILESCCCCN(Cc1cc2ccccc2nc1Cl)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H25ClN2O3/c1-4-5-10-26(23(27)17-12-19(28-2)14-20(13-17)29-3)15-18-11-16-8-6-7-9-21(16)25-22(18)24/h6-9,11-14H,4-5,10,15H2,1-3H3
InChIKeyLOKLLFUQTPOWIE-UHFFFAOYSA-N
XLogP5.35
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-3,5-dimethoxybenzamide
CID 4198508
N-[(2-chloroquinolin-3-yl)methyl]-N-(2-phenylethyl)tetradecanamide
CID 42706224
N-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-4-ethoxy-N-(2-methoxyethyl)benzamide
CID 3216967
ethyl 2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 70348151
N,N-dibutyl-4-methoxybenzamide
CID 2163395
5-chloro-2-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 51353081
N-(3-aminopropyl)-N-benzyl-3,5-dimethoxybenzamide;hydrochloride
CID 120649276
N,N-dibutylnaphthalene-2-carboxamide
CID 154151885
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 3664975
3,5-dimethoxy-N-methyl-N-(quinolin-3-ylmethyl)benzamide
CID 110733874
2-[4-[[(3,5-dimethoxybenzoyl)-[3-(2-methoxyphenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774386
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 42709415

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide (CID 42706440) is N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide is CCCCN(Cc1cc2ccccc2nc1Cl)C(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide?
The InChIKey is LOKLLFUQTPOWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-4-5-10-26(23(27)17-12-19(28-2)14-20(13-17)29-3)15-18-11-16-8-6-7-9-21(16)25-22(18)24/h6-9,11-14H,4-5,10,15H2,1-3H3.
What are the key properties of N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide?
N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide has a molecular weight of 412.92 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 42706440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).