1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C18H23NO4 — CID 120544590

IUPAC1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESC=CCOc1ccccc1C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C18H23NO4/c1-2-12-23-15-9-5-4-8-14(15)16(20)19-13-18(17(21)22)10-6-3-7-11-18/h2,4-5,8-9H,1,3,6-7,10-13H2,(H,19,20)(H,21,22)
InChIKeyDAGDJQUTWRVMCY-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.02
Rot. Bonds7

About 1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544590) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544590
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESC=CCOc1ccccc1C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C18H23NO4/c1-2-12-23-15-9-5-4-8-14(15)16(20)19-13-18(17(21)22)10-6-3-7-11-18/h2,4-5,8-9H,1,3,6-7,10-13H2,(H,19,20)(H,21,22)
InChIKeyDAGDJQUTWRVMCY-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543771
1-[[[2-(difluoromethoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544682
N-[(3-hydroxyoxolan-3-yl)methyl]-2-prop-2-enoxybenzamide
CID 103849206
1-[[(2-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115432966
1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544364
1-[[[2-(2-aminoethyl)benzoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445899
1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435717
N-(2-ethylbutyl)-2-prop-2-enoxybenzamide
CID 115612991
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
N-[[1-(aminomethyl)cyclohexyl]methyl]-2-ethoxybenzamide
CID 103970265
4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541744

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120544590) is 1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is C=CCOc1ccccc1C(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DAGDJQUTWRVMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-12-23-15-9-5-4-8-14(15)16(20)19-13-18(17(21)22)10-6-3-7-11-18/h2,4-5,8-9H,1,3,6-7,10-13H2,(H,19,20)(H,21,22).
What are the key properties of 1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-prop-2-enoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).