3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid

C20H29N3O4 — CID 119219607

IUPAC3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid
SMILESO=C(CCCCCNC(=O)NC1CCCCC1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H29N3O4/c24-18(22-17-11-7-8-15(14-17)19(25)26)12-5-2-6-13-21-20(27)23-16-9-3-1-4-10-16/h7-8,11,14,16H,1-6,9-10,12-13H2,(H,22,24)(H,25,26)(H2,21,23,27)
InChIKeyWINFCCUOYLGJLK-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.52
Rot. Bonds9

About 3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid

3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid (PubChem CID 119219607) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid
PubChem CID119219607
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid
SMILESO=C(CCCCCNC(=O)NC1CCCCC1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C20H29N3O4/c24-18(22-17-11-7-8-15(14-17)19(25)26)12-5-2-6-13-21-20(27)23-16-9-3-1-4-10-16/h7-8,11,14,16H,1-6,9-10,12-13H2,(H,22,24)(H,25,26)(H2,21,23,27)
InChIKeyWINFCCUOYLGJLK-UHFFFAOYSA-N
XLogP3.52
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[3-(cyclohexylcarbamoyl)phenyl]decanediamide
CID 17170648
3-(4-chlorobutanoylamino)-N-cyclohexylbenzamide
CID 17170672
4-(cyclohexylcarbamoylamino)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]butanamide
CID 56509969
N-cyclopropyl-3-(5-hydroxypentanoylamino)benzamide
CID 79199370
4-(cyclohexylcarbamoylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide
CID 18152915
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
N,N'-bis[4-(cyclohexylcarbamoyl)phenyl]hexanediamide
CID 43878588
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
6-(cyclooctylcarbamoylamino)hexanoic acid
CID 61181259
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
N-(5-amino-2-methylphenyl)-6-(cyclohexylcarbamoylamino)hexanamide;hydrochloride
CID 120568203
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872

Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid?
The IUPAC name of 3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid (CID 119219607) is 3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid.
What is the SMILES notation for 3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid?
The canonical SMILES for 3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid is O=C(CCCCCNC(=O)NC1CCCCC1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid?
The InChIKey is WINFCCUOYLGJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c24-18(22-17-11-7-8-15(14-17)19(25)26)12-5-2-6-13-21-20(27)23-16-9-3-1-4-10-16/h7-8,11,14,16H,1-6,9-10,12-13H2,(H,22,24)(H,25,26)(H2,21,23,27).
What are the key properties of 3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid?
3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid has a molecular weight of 375.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclohexylcarbamoylamino)hexanoylamino]benzoic acid is sourced from PubChem (CID 119219607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).