[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate

C21H29NO6 — CID 55306524

IUPAC[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C21H29NO6/c1-3-4-12-27-17-11-10-16(13-18(17)26-2)21(25)28-14-19(23)22-20(24)15-8-6-5-7-9-15/h10-11,13,15H,3-9,12,14H2,1-2H3,(H,22,23,24)
InChIKeyGHJHKJKPHDHFSA-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.25
Rot. Bonds9

About [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate

[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate (PubChem CID 55306524) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
PubChem CID55306524
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC(=O)C2CCCCC2)cc1OC
InChIInChI=1S/C21H29NO6/c1-3-4-12-27-17-11-10-16(13-18(17)26-2)21(25)28-14-19(23)22-20(24)15-8-6-5-7-9-15/h10-11,13,15H,3-9,12,14H2,1-2H3,(H,22,23,24)
InChIKeyGHJHKJKPHDHFSA-UHFFFAOYSA-N
XLogP3.25
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate
CID 42969317
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311594
N-[2-[2-(4-butoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 24553492
[2-(cyclopropylamino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2600322
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558614
[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 2540841
(2-benzamido-2-oxoethyl) 3-methoxy-4-propoxybenzoate
CID 2600245
4-butoxy-N-[2-(cyclopropanecarbonylamino)ethyl]-3-methoxybenzamide
CID 51153166
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501182
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213773
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
1-(4-butoxy-3-methoxybenzoyl)-N-propylpiperidine-3-carboxamide
CID 49403077

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The IUPAC name of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate (CID 55306524) is [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)NC(=O)C2CCCCC2)cc1OC.
What is the InChIKey of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The InChIKey is GHJHKJKPHDHFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-3-4-12-27-17-11-10-16(13-18(17)26-2)21(25)28-14-19(23)22-20(24)15-8-6-5-7-9-15/h10-11,13,15H,3-9,12,14H2,1-2H3,(H,22,23,24).
What are the key properties of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate has a molecular weight of 391.46 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 55306524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).