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

C22H24N2O5 — CID 1304529

IUPACcis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
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)/t18-,19+/m1/s1
InChIKeyPUVGGQNRUIHCRW-MOPGFXCFSA-N
MW396.44 g/mol
LogP3.78
Rot. Bonds6

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

cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1304529) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1304529
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namecis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
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)/t18-,19+/m1/s1
InChIKeyPUVGGQNRUIHCRW-MOPGFXCFSA-N
XLogP3.78
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6979942
(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1306107
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
cis-(1R,2S)-2-[[2-[(4-methoxyphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982067
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
cis-(1R,2S)-2-[[3-[(4-methoxyphenyl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27109489
3-methoxy-N-[4-(N-methylanilino)phenyl]benzamide
CID 112986095
N-[6-(cycloheptylamino)-3-pyridinyl]-3-methoxybenzamide
CID 113014907
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503
3-methoxy-N-[3-(phenylcarbamoylamino)phenyl]benzamide
CID 18153307

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 1304529) is cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid 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-carboxylic acid?
The InChIKey is PUVGGQNRUIHCRW-MOPGFXCFSA-N. 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)/t18-,19+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1304529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).