N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide

C22H21ClN2O4 — CID 90504040

IUPACN-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2cc(C3(C(=O)NCc4ccccc4Cl)CC3)no2)cc1OC
InChIInChI=1S/C22H21ClN2O4/c1-27-17-8-7-14(11-19(17)28-2)18-12-20(25-29-18)22(9-10-22)21(26)24-13-15-5-3-4-6-16(15)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,26)
InChIKeyNHDYKOVDHBKERZ-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.36
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide

N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 90504040) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
PubChem CID90504040
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2cc(C3(C(=O)NCc4ccccc4Cl)CC3)no2)cc1OC
InChIInChI=1S/C22H21ClN2O4/c1-27-17-8-7-14(11-19(17)28-2)18-12-20(25-29-18)22(9-10-22)21(26)24-13-15-5-3-4-6-16(15)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,26)
InChIKeyNHDYKOVDHBKERZ-UHFFFAOYSA-N
XLogP4.36
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504048
N-[(2,4-difluorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504238
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-methylcyclopropane-1-carboxamide
CID 90504008
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 90504059
N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504125
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 90504058
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 90504130
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(2-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 90504204
1-(5-phenyl-1,2-oxazol-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 90503338
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 90504070
[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 90503978
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 90504172

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide (CID 90504040) is N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide is COc1ccc(-c2cc(C3(C(=O)NCc4ccccc4Cl)CC3)no2)cc1OC.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
The InChIKey is NHDYKOVDHBKERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-27-17-8-7-14(11-19(17)28-2)18-12-20(25-29-18)22(9-10-22)21(26)24-13-15-5-3-4-6-16(15)23/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 412.87 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90504040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).