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

C21H21ClN2O2 — CID 109137523

IUPACN-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1CC1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H21ClN2O2/c1-13-10-16(22)6-7-19(13)23-20(25)17-11-18(17)21(26)24-9-8-14-4-2-3-5-15(14)12-24/h2-7,10,17-18H,8-9,11-12H2,1H3,(H,23,25)
InChIKeyYJWGRMSSEVXMTA-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.81
Rot. Bonds3

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

N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide (PubChem CID 109137523) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
PubChem CID109137523
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC NameN-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1CC1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H21ClN2O2/c1-13-10-16(22)6-7-19(13)23-20(25)17-11-18(17)21(26)24-9-8-14-4-2-3-5-15(14)12-24/h2-7,10,17-18H,8-9,11-12H2,1H3,(H,23,25)
InChIKeyYJWGRMSSEVXMTA-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,5-dichlorophenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109137565
N-(4-chloro-2-methylphenyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132288
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(5-methyl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 109137578
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 109137554
methyl 3-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109137549
N-(2,4-dichlorophenyl)-2-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134297
(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876102
1-N-(2,5-dichlorophenyl)-2-N-(2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109140988
N-(2-methylphenyl)-2-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134208
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
2-N-(3-chloro-4-fluorophenyl)-1-N-(4-chloro-2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143094
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371737

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide (CID 109137523) is N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide is Cc1cc(Cl)ccc1NC(=O)C1CC1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is YJWGRMSSEVXMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-13-10-16(22)6-7-19(13)23-20(25)17-11-18(17)21(26)24-9-8-14-4-2-3-5-15(14)12-24/h2-7,10,17-18H,8-9,11-12H2,1H3,(H,23,25).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 368.86 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 109137523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).