5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid

C20H26N2O6 — CID 20793532

IUPAC5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid
SMILESC=C(C)OCOc1ccc(NC(=O)C2CCC(NC(C)=O)CC2)cc1C(=O)O
InChIInChI=1S/C20H26N2O6/c1-12(2)27-11-28-18-9-8-16(10-17(18)20(25)26)22-19(24)14-4-6-15(7-5-14)21-13(3)23/h8-10,14-15H,1,4-7,11H2,2-3H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyZKTHARMUJQTRMT-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.90
Rot. Bonds8

About 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid

5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid (PubChem CID 20793532) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid.

Molecular Properties

Compound Name5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid
PubChem CID20793532
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid
SMILESC=C(C)OCOc1ccc(NC(=O)C2CCC(NC(C)=O)CC2)cc1C(=O)O
InChIInChI=1S/C20H26N2O6/c1-12(2)27-11-28-18-9-8-16(10-17(18)20(25)26)22-19(24)14-4-6-15(7-5-14)21-13(3)23/h8-10,14-15H,1,4-7,11H2,2-3H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyZKTHARMUJQTRMT-UHFFFAOYSA-N
XLogP2.90
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetamido-2-(prop-1-en-2-yloxymethoxy)benzoic acid
CID 20793514
2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
CID 115295680
1-N-cyclopropyl-4-N-(4-ethoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109144778
N-[4-(2-methylprop-2-enoxy)phenyl]cyclopropanecarboxamide
CID 17097627
5-[(1-acetylpiperidine-4-carbonyl)amino]-2-hydroxybenzoic acid
CID 108804438
N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 114302888
5-acetamido-N-cycloheptyl-2-methoxybenzamide
CID 110764502
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)cyclohexane-1-carboxamide
CID 81488925
2-chloro-5-(cycloheptanecarbonylamino)benzoic acid
CID 62587194
2-chloro-5-(cyclooctanecarbonylamino)benzoic acid
CID 65019289
N-(3,4-diethoxyphenyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20629662
N-cyclohexyl-5-(cyclopropanecarbonylamino)-2-(4-methylpiperidin-1-yl)benzamide
CID 4265195

Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid?
The IUPAC name of 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid (CID 20793532) is 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid.
What is the SMILES notation for 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid?
The canonical SMILES for 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid is C=C(C)OCOc1ccc(NC(=O)C2CCC(NC(C)=O)CC2)cc1C(=O)O.
What is the InChIKey of 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid?
The InChIKey is ZKTHARMUJQTRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-12(2)27-11-28-18-9-8-16(10-17(18)20(25)26)22-19(24)14-4-6-15(7-5-14)21-13(3)23/h8-10,14-15H,1,4-7,11H2,2-3H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid?
5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid has a molecular weight of 390.44 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetamidocyclohexanecarbonyl)amino]-2-(prop-1-en-2-yloxymethoxy)benzoic acid is sourced from PubChem (CID 20793532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).