6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C18H22N2O5 — CID 4143902

IUPAC6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1cccc(C(=O)NNC(=O)C2CC(C)=C(C)CC2C(=O)O)c1
InChIInChI=1S/C18H22N2O5/c1-10-7-14(15(18(23)24)8-11(10)2)17(22)20-19-16(21)12-5-4-6-13(9-12)25-3/h4-6,9,14-15H,7-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyDUMBLRUBVNUKHN-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.90
Rot. Bonds4

About 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 4143902) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID4143902
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOc1cccc(C(=O)NNC(=O)C2CC(C)=C(C)CC2C(=O)O)c1
InChIInChI=1S/C18H22N2O5/c1-10-7-14(15(18(23)24)8-11(10)2)17(22)20-19-16(21)12-5-4-6-13(9-12)25-3/h4-6,9,14-15H,7-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyDUMBLRUBVNUKHN-UHFFFAOYSA-N
XLogP1.90
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

1-Benzoyl-2-(3-methoxybenzoyl)hydrazine
CID 252264
m-Anisohydrazide
CID 79848
N'-(3-fluorobenzoyl)-3-methoxybenzohydrazide
CID 790093
N'-cinnamoyl-3-methoxybenzohydrazide
CID 795407
N'-(3,5-Dimethoxybenzoyl)-3-phenylpropanehydrazide
CID 846324
2-[[3-(4-propan-2-yloxyphenyl)propanoylamino]carbamoyl]benzoic Acid
CID 1983514
3-{N-[(3-methoxyphenyl)carbonylamino]carbamoyl}propanoic acid
CID 2851747
3-{[2-(3-Ethoxybenzoyl)hydrazino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3410896
3-{[2-(4-Butoxybenzoyl)hydrazino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4569518
N'-(5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)-3-methoxybenzohydrazide
CID 781779
2-[N'-(4-Isopropoxy-benzoyl)-hydrazinocarbonyl]-benzoic acid
CID 929530
6-{[2-(3,4,5-Trimethoxybenzoyl)hydrazino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 3627811

Frequently Asked Questions

What is the IUPAC name of 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 4143902) is 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COc1cccc(C(=O)NNC(=O)C2CC(C)=C(C)CC2C(=O)O)c1.
What is the InChIKey of 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is DUMBLRUBVNUKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-10-7-14(15(18(23)24)8-11(10)2)17(22)20-19-16(21)12-5-4-6-13(9-12)25-3/h4-6,9,14-15H,7-8H2,1-3H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3-methoxybenzoyl)amino]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4143902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).