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

C22H21ClN2O4 — CID 90504048

IUPACN-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2cc(C3(C(=O)NCc4ccc(Cl)cc4)CC3)no2)cc1OC
InChIInChI=1S/C22H21ClN2O4/c1-27-17-8-5-15(11-19(17)28-2)18-12-20(25-29-18)22(9-10-22)21(26)24-13-14-3-6-16(23)7-4-14/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,26)
InChIKeyDRSHFENXIZKHLR-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.36
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 90504048) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
PubChem CID90504048
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2cc(C3(C(=O)NCc4ccc(Cl)cc4)CC3)no2)cc1OC
InChIInChI=1S/C22H21ClN2O4/c1-27-17-8-5-15(11-19(17)28-2)18-12-20(25-29-18)22(9-10-22)21(26)24-13-14-3-6-16(23)7-4-14/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,26)
InChIKeyDRSHFENXIZKHLR-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-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504040
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
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3238946
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-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 90504059
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 90504362
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-(2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 90504130
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)cyclopropane-1-carboxamide
CID 90504356
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 90504172
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 90504070

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide (CID 90504048) is N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide is COc1ccc(-c2cc(C3(C(=O)NCc4ccc(Cl)cc4)CC3)no2)cc1OC.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
The InChIKey is DRSHFENXIZKHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-27-17-8-5-15(11-19(17)28-2)18-12-20(25-29-18)22(9-10-22)21(26)24-13-14-3-6-16(23)7-4-14/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
N-[(4-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-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90504048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).