trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid

C20H20N2O4 — CID 136584750

IUPACtrans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)C(=O)c1cccc(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C20H20N2O4/c1-22(2)19(24)14-5-3-4-13(10-14)18(23)21-15-8-6-12(7-9-15)16-11-17(16)20(25)26/h3-10,16-17H,11H2,1-2H3,(H,21,23)(H,25,26)/t16-,17+/m0/s1
InChIKeyYZULAAGHYZEJPP-DLBZAZTESA-N
MW352.39 g/mol
LogP2.83
Rot. Bonds5

About trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 136584750) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID136584750
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nametrans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)C(=O)c1cccc(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C20H20N2O4/c1-22(2)19(24)14-5-3-4-13(10-14)18(23)21-15-8-6-12(7-9-15)16-11-17(16)20(25)26/h3-10,16-17H,11H2,1-2H3,(H,21,23)(H,25,26)/t16-,17+/m0/s1
InChIKeyYZULAAGHYZEJPP-DLBZAZTESA-N
XLogP2.83
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-[4-[(3-methoxy-4-methylbenzoyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 154806151
3-N-methyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 109056757
trans-(1R,2R)-2-[4-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 154807935
3-[(4-acetamidobenzoyl)amino]-N,N-dimethylbenzamide
CID 134037398
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-methylbenzamide
CID 86729837
[2-[4-[(3-methylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214092
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide
CID 90214000
[2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid
CID 90331707
[(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214249
N,N-dimethyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 17231735
1-N,3-N-bis[4-(N,N,N'-trimethylcarbamimidoyl)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131876055
N-[[4-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 32627059

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 136584750) is trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid is CN(C)C(=O)c1cccc(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)c1.
What is the InChIKey of trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is YZULAAGHYZEJPP-DLBZAZTESA-N. The full InChI is InChI=1S/C20H20N2O4/c1-22(2)19(24)14-5-3-4-13(10-14)18(23)21-15-8-6-12(7-9-15)16-11-17(16)20(25)26/h3-10,16-17H,11H2,1-2H3,(H,21,23)(H,25,26)/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[[3-(dimethylcarbamoyl)benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 136584750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).