5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one

C16H16N4O — CID 28908430

IUPAC5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one
SMILESNc1cc2[nH]c(=O)[nH]c2cc1N1CCc2ccccc2C1
InChIInChI=1S/C16H16N4O/c17-12-7-13-14(19-16(21)18-13)8-15(12)20-6-5-10-3-1-2-4-11(10)9-20/h1-4,7-8H,5-6,9,17H2,(H2,18,19,21)
InChIKeyHJSCPZWQRLECBA-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.00
Rot. Bonds1

About 5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one

5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 28908430) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID28908430
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one
SMILESNc1cc2[nH]c(=O)[nH]c2cc1N1CCc2ccccc2C1
InChIInChI=1S/C16H16N4O/c17-12-7-13-14(19-16(21)18-13)8-15(12)20-6-5-10-3-1-2-4-11(10)9-20/h1-4,7-8H,5-6,9,17H2,(H2,18,19,21)
InChIKeyHJSCPZWQRLECBA-UHFFFAOYSA-N
XLogP2.00
TPSA77.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892
4-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 104711336
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline
CID 66093315
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylaniline
CID 62911258
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-amine
CID 16783390
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
CID 28510065
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
4-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-2-amine
CID 18326759
2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide
CID 115992229
4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 116735912

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one (CID 28908430) is 5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one is Nc1cc2[nH]c(=O)[nH]c2cc1N1CCc2ccccc2C1.
What is the InChIKey of 5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HJSCPZWQRLECBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-12-7-13-14(19-16(21)18-13)8-15(12)20-6-5-10-3-1-2-4-11(10)9-20/h1-4,7-8H,5-6,9,17H2,(H2,18,19,21).
What are the key properties of 5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one?
5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 280.33 g/mol, XLogP of 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 28908430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).