N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide

C21H21ClN2O2 — CID 108977275

IUPACN-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H21ClN2O2/c1-14-17(22)7-4-8-18(14)23-19(25)21(10-11-21)20(26)24-12-9-15-5-2-3-6-16(15)13-24/h2-8H,9-13H2,1H3,(H,23,25)
InChIKeyURHFEVGZNLFJRN-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.95
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide

N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide (PubChem CID 108977275) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
PubChem CID108977275
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC NameN-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H21ClN2O2/c1-14-17(22)7-4-8-18(14)23-19(25)21(10-11-21)20(26)24-12-9-15-5-2-3-6-16(15)13-24/h2-8H,9-13H2,1H3,(H,23,25)
InChIKeyURHFEVGZNLFJRN-UHFFFAOYSA-N
XLogP3.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)cyclopropane-1-carboxamide
CID 108977259
N-(2-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108977280
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 108977267
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 108977289
1-N-(3-chloro-2-methylphenyl)-1-N'-(2,6-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982670
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 108977296
N-(3-chloro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590922
N-(2-chlorophenyl)-1-[4-(3-methylphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 108978770
1-N-(3-chloro-2-methylphenyl)-1-N'-(5-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982630
1-N'-(3-chloro-2-methylphenyl)-1-N-(3-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982506
1-N-(3-chloro-2-methylphenyl)-1-N'-(4-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982631
N-(2-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047922

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide (CID 108977275) is N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide is Cc1c(Cl)cccc1NC(=O)C1(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is URHFEVGZNLFJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-14-17(22)7-4-8-18(14)23-19(25)21(10-11-21)20(26)24-12-9-15-5-2-3-6-16(15)13-24/h2-8H,9-13H2,1H3,(H,23,25).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 368.86 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108977275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).