2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide

C27H31N3O3 — CID 20646909

IUPAC2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CC(C)c1ccc(NC(=O)c3ccccc3N)cc1)CC2
InChIInChI=1S/C27H31N3O3/c1-18(16-30-13-12-20-14-25(32-2)26(33-3)15-21(20)17-30)19-8-10-22(11-9-19)29-27(31)23-6-4-5-7-24(23)28/h4-11,14-15,18H,12-13,16-17,28H2,1-3H3,(H,29,31)
InChIKeyRJHSDHORMLRRET-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.70
Rot. Bonds7

About 2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide

2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide (PubChem CID 20646909) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide
PubChem CID20646909
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CC(C)c1ccc(NC(=O)c3ccccc3N)cc1)CC2
InChIInChI=1S/C27H31N3O3/c1-18(16-30-13-12-20-14-25(32-2)26(33-3)15-21(20)17-30)19-8-10-22(11-9-19)29-27(31)23-6-4-5-7-24(23)28/h4-11,14-15,18H,12-13,16-17,28H2,1-3H3,(H,29,31)
InChIKeyRJHSDHORMLRRET-UHFFFAOYSA-N
XLogP4.70
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]-2-nitrobenzamide
CID 20646975
2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
CID 70011881
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide
CID 30045895
methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
CID 8760683
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
N-[4-(difluoromethoxy)phenyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760808
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 109031268
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8760829
9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate
CID 122188658
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 108986314

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide?
The IUPAC name of 2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide (CID 20646909) is 2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide.
What is the SMILES notation for 2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide?
The canonical SMILES for 2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide is COc1cc2c(cc1OC)CN(CC(C)c1ccc(NC(=O)c3ccccc3N)cc1)CC2.
What is the InChIKey of 2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide?
The InChIKey is RJHSDHORMLRRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18(16-30-13-12-20-14-25(32-2)26(33-3)15-21(20)17-30)19-8-10-22(11-9-19)29-27(31)23-6-4-5-7-24(23)28/h4-11,14-15,18H,12-13,16-17,28H2,1-3H3,(H,29,31).
What are the key properties of 2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide?
2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide has a molecular weight of 445.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]phenyl]benzamide is sourced from PubChem (CID 20646909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).