6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H22N2O7 — CID 3627811

IUPAC6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyDPMRZNFQMHZCNZ-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.14
Rot. Bonds6

About 6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3627811) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is 6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3627811
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyDPMRZNFQMHZCNZ-UHFFFAOYSA-N
XLogP1.14
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-Trimethoxybenzamide
CID 18334
4-Hydroxy-3,5-dimethoxybenzamide
CID 76522
3,4,5-Trimethoxybenzohydrazide
CID 76793
N'-[2-(3,4-dimethoxyphenyl)acetyl]benzohydrazide
CID 2083285
4-Hydroxy-3-methoxybenzohydrazide
CID 468601
3,4-Dimethoxybenzohydrazide
CID 1530859
N'-[3-(2-furyl)acryloyl]-3,4,5-trimethoxybenzohydrazide
CID 695831
N'-(cyclopropanecarbonyl)-3,4,5-trimethoxybenzohydrazide
CID 916392
N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 2476387
6-{[2-(3-Methoxybenzoyl)hydrazino]carbonyl}-3,4-dimethyl-3-cyclohexene-1-carboxylic acid
CID 4143902
N'-(3-cyclohexen-1-ylmethylene)-3,4,5-trimethoxybenzohydrazide
CID 9608488
Benzoic acid, 3,4,5-trimethoxy-, 2-isopropylhydrazide
CID 27391

Frequently Asked Questions

What is the IUPAC name of 6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3627811) is 6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1cc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DPMRZNFQMHZCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3627811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).