N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide

C17H17ClN4O — CID 171346481

IUPACN-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide
SMILES[H]/N=C(\N)N1CCc2cc(NC(=O)c3ccc(Cl)cc3)ccc2C1
InChIInChI=1S/C17H17ClN4O/c18-14-4-1-11(2-5-14)16(23)21-15-6-3-13-10-22(17(19)20)8-7-12(13)9-15/h1-6,9H,7-8,10H2,(H3,19,20)(H,21,23)
InChIKeyVSFGFQYYIOCODI-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.84
Rot. Bonds2

About N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide

N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide (PubChem CID 171346481) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide.

Molecular Properties

Compound NameN-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide
PubChem CID171346481
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC NameN-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide
SMILES[H]/N=C(\N)N1CCc2cc(NC(=O)c3ccc(Cl)cc3)ccc2C1
InChIInChI=1S/C17H17ClN4O/c18-14-4-1-11(2-5-14)16(23)21-15-6-3-13-10-22(17(19)20)8-7-12(13)9-15/h1-6,9H,7-8,10H2,(H3,19,20)(H,21,23)
InChIKeyVSFGFQYYIOCODI-UHFFFAOYSA-N
XLogP2.84
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 165117950
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-chlorophenyl]-3-chlorobenzamide
CID 165118527
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide
CID 165118808
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
3,4-dichloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943514
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
4-(4-chlorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 44536182

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide?
The IUPAC name of N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide (CID 171346481) is N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide.
What is the SMILES notation for N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide?
The canonical SMILES for N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide is [H]/N=C(\N)N1CCc2cc(NC(=O)c3ccc(Cl)cc3)ccc2C1.
What is the InChIKey of N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide?
The InChIKey is VSFGFQYYIOCODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-14-4-1-11(2-5-14)16(23)21-15-6-3-13-10-22(17(19)20)8-7-12(13)9-15/h1-6,9H,7-8,10H2,(H3,19,20)(H,21,23).
What are the key properties of N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide?
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide has a molecular weight of 328.80 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide is sourced from PubChem (CID 171346481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).