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

C18H21Cl2N3O2 — CID 18687422

IUPAC4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)Nc1cccc2c1CCN(C)C2.Cl
InChIInChI=1S/C18H20ClN3O2.ClH/c1-22-7-6-12-11(10-22)4-3-5-16(12)21-18(23)13-8-14(19)15(20)9-17(13)24-2;/h3-5,8-9H,6-7,10,20H2,1-2H3,(H,21,23);1H
InChIKeyMJMTWHSWXFBWGE-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.59
Rot. Bonds3

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

4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride (PubChem CID 18687422) has the molecular formula C18H21Cl2N3O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
PubChem CID18687422
Molecular FormulaC18H21Cl2N3O2
Molecular Weight382.29 g/mol
Exact Mass381.10
IUPAC Name4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)Nc1cccc2c1CCN(C)C2.Cl
InChIInChI=1S/C18H20ClN3O2.ClH/c1-22-7-6-12-11(10-22)4-3-5-16(12)21-18(23)13-8-14(19)15(20)9-17(13)24-2;/h3-5,8-9H,6-7,10,20H2,1-2H3,(H,21,23);1H
InChIKeyMJMTWHSWXFBWGE-UHFFFAOYSA-N
XLogP3.59
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687370
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
CID 18687473
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-phenylbenzamide
CID 18687411
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-ylbenzamide
CID 18687358
4-benzoyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687391
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
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
CID 70192989
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide
CID 102242040
5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-yloxybenzamide;5-(2,2-dimethylpropanoyl)-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 158875405
1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 54459960
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
CID 160843612
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(trifluoromethyl)benzamide
CID 102242048

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride (CID 18687422) is 4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)Nc1cccc2c1CCN(C)C2.Cl.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride?
The InChIKey is MJMTWHSWXFBWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2.ClH/c1-22-7-6-12-11(10-22)4-3-5-16(12)21-18(23)13-8-14(19)15(20)9-17(13)24-2;/h3-5,8-9H,6-7,10,20H2,1-2H3,(H,21,23);1H.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride?
4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride has a molecular weight of 382.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride is sourced from PubChem (CID 18687422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).