4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide

C22H27ClN2O3 — CID 18687474

IUPAC4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
SMILESCCCCOc1ccc(C(=O)N(Cl)c2cccc3c2CCN(C)C3)cc1OC
InChIInChI=1S/C22H27ClN2O3/c1-4-5-13-28-20-10-9-16(14-21(20)27-3)22(26)25(23)19-8-6-7-17-15-24(2)12-11-18(17)19/h6-10,14H,4-5,11-13,15H2,1-3H3
InChIKeyLJEDEARWVRSDIQ-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.66
Rot. Bonds7

About 4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide

4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide (PubChem CID 18687474) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
PubChem CID18687474
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
SMILESCCCCOc1ccc(C(=O)N(Cl)c2cccc3c2CCN(C)C3)cc1OC
InChIInChI=1S/C22H27ClN2O3/c1-4-5-13-28-20-10-9-16(14-21(20)27-3)22(26)25(23)19-8-6-7-17-15-24(2)12-11-18(17)19/h6-10,14H,4-5,11-13,15H2,1-3H3
InChIKeyLJEDEARWVRSDIQ-UHFFFAOYSA-N
XLogP4.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-methoxy-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 134046921
4-butoxy-N-ethyl-3-methoxy-N-phenylbenzamide
CID 134028659
4-butoxy-3-methoxybenzamide
CID 47102628
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
4-butoxy-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51159452
4-ethyl-6-methoxy-3-N,3-N-dimethyl-1-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzene-1,3-dicarboxamide
CID 54498844
4-butoxy-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-3-methoxybenzamide
CID 56512309
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 9303955
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]ethanamine
CID 84674560
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
The IUPAC name of 4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide (CID 18687474) is 4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide.
What is the SMILES notation for 4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
The canonical SMILES for 4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide is CCCCOc1ccc(C(=O)N(Cl)c2cccc3c2CCN(C)C3)cc1OC.
What is the InChIKey of 4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
The InChIKey is LJEDEARWVRSDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-4-5-13-28-20-10-9-16(14-21(20)27-3)22(26)25(23)19-8-6-7-17-15-24(2)12-11-18(17)19/h6-10,14H,4-5,11-13,15H2,1-3H3.
What are the key properties of 4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide has a molecular weight of 402.92 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-chloro-3-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide is sourced from PubChem (CID 18687474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).