3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C21H28N2O4 — CID 120551532

IUPAC3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)Nc2cccc(NC(=O)C3CCCCC3)c2)C1
InChIInChI=1S/C21H28N2O4/c24-19(14-6-2-1-3-7-14)22-17-10-5-11-18(13-17)23-20(25)15-8-4-9-16(12-15)21(26)27/h5,10-11,13-16H,1-4,6-9,12H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyWDAXLBRESSSZLQ-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.03
Rot. Bonds5

About 3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120551532) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120551532
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)Nc2cccc(NC(=O)C3CCCCC3)c2)C1
InChIInChI=1S/C21H28N2O4/c24-19(14-6-2-1-3-7-14)22-17-10-5-11-18(13-17)23-20(25)15-8-4-9-16(12-15)21(26)27/h5,10-11,13-16H,1-4,6-9,12H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyWDAXLBRESSSZLQ-UHFFFAOYSA-N
XLogP4.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 166287363
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370
3-[(3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549836
trans-(1S,3S)-1-N,3-N-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxamide
CID 7832111
3-[(3-carbamoylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549960
1-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120551523
3-(pyridin-3-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63788700
3-[4-[(3-fluorophenyl)carbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120549857
3-[(4-carbamoylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63790295
N-[3-(cyclohexylamino)phenyl]cyclopropanecarboxamide
CID 28620674
3-[(3,5-difluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783799
N-[3-(sulfamoylamino)phenyl]cyclohexanecarboxamide
CID 60729878

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120551532) is 3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)Nc2cccc(NC(=O)C3CCCCC3)c2)C1.
What is the InChIKey of 3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WDAXLBRESSSZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-19(14-6-2-1-3-7-14)22-17-10-5-11-18(13-17)23-20(25)15-8-4-9-16(12-15)21(26)27/h5,10-11,13-16H,1-4,6-9,12H2,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120551532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).