cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate

C22H23N2O5- — CID 6979942

IUPACcis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1
InChIInChI=1S/C22H24N2O5/c1-29-17-6-4-5-14(13-17)20(25)23-15-9-11-16(12-10-15)24-21(26)18-7-2-3-8-19(18)22(27)28/h4-6,9-13,18-19H,2-3,7-8H2,1H3,(H,23,25)(H,24,26)(H,27,28)/p-1/t18-,19+/m1/s1
InChIKeyPUVGGQNRUIHCRW-MOPGFXCFSA-M
MW395.44 g/mol
LogP2.44
Rot. Bonds6

About cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6979942) has the molecular formula C22H23N2O5- and a molecular weight of 395.44 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID6979942
Molecular FormulaC22H23N2O5-
Molecular Weight395.44 g/mol
Exact Mass395.16
IUPAC Namecis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1
InChIInChI=1S/C22H24N2O5/c1-29-17-6-4-5-14(13-17)20(25)23-15-9-11-16(12-10-15)24-21(26)18-7-2-3-8-19(18)22(27)28/h4-6,9-13,18-19H,2-3,7-8H2,1H3,(H,23,25)(H,24,26)(H,27,28)/p-1/t18-,19+/m1/s1
InChIKeyPUVGGQNRUIHCRW-MOPGFXCFSA-M
XLogP2.44
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1304529
(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1306107
4-[[3-[(3-methoxybenzoyl)amino]benzoyl]amino]benzoate
CID 4077385
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
3-methoxy-N-(4-methylsulfonylphenyl)benzamide
CID 4786053
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
N-[6-(cycloheptylamino)-3-pyridinyl]-3-methoxybenzamide
CID 113014907
cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7405183
trans-(1R,2R)-2-(naphthalen-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6991180
N-[4-(2-ethylpiperidin-1-yl)phenyl]-3-methoxybenzamide
CID 112985435
6-[(3-methoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4744744

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 6979942) is cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate is COc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1.
What is the InChIKey of cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is PUVGGQNRUIHCRW-MOPGFXCFSA-M. The full InChI is InChI=1S/C22H24N2O5/c1-29-17-6-4-5-14(13-17)20(25)23-15-9-11-16(12-10-15)24-21(26)18-7-2-3-8-19(18)22(27)28/h4-6,9-13,18-19H,2-3,7-8H2,1H3,(H,23,25)(H,24,26)(H,27,28)/p-1/t18-,19+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6979942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).