2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid

C16H18N2O4 — CID 45394212

IUPAC2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid
SMILESN#CC1(NC(=O)COc2ccccc2C(=O)O)CCCCC1
InChIInChI=1S/C16H18N2O4/c17-11-16(8-4-1-5-9-16)18-14(19)10-22-13-7-3-2-6-12(13)15(20)21/h2-3,6-7H,1,4-5,8-10H2,(H,18,19)(H,20,21)
InChIKeyVNYZHJZRYXVLRG-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.11
Rot. Bonds5

About 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid

2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 45394212) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid
PubChem CID45394212
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid
SMILESN#CC1(NC(=O)COc2ccccc2C(=O)O)CCCCC1
InChIInChI=1S/C16H18N2O4/c17-11-16(8-4-1-5-9-16)18-14(19)10-22-13-7-3-2-6-12(13)15(20)21/h2-3,6-7H,1,4-5,8-10H2,(H,18,19)(H,20,21)
InChIKeyVNYZHJZRYXVLRG-UHFFFAOYSA-N
XLogP2.11
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]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

2-(2-acetylphenoxy)-N-(1-cyanocyclopentyl)acetamide
CID 7434176
5-chloro-2-[2-[(1-cyanocyclopentyl)amino]-2-oxoethoxy]-N-phenylbenzamide
CID 24578741
N-[4-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]phenyl]-2-methoxybenzamide
CID 4782860
2-(2-bromo-4-fluorophenoxy)-N-(1-cyanocyclohexyl)acetamide
CID 30032881
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318201
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2-bromophenyl)methoxy]benzoate
CID 41195762
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]-4-methoxybenzamide
CID 47014344
N-(1-cyanocyclohexyl)-3-oxo-3-phenylpropanamide
CID 110473191

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid (CID 45394212) is 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid is N#CC1(NC(=O)COc2ccccc2C(=O)O)CCCCC1.
What is the InChIKey of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is VNYZHJZRYXVLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c17-11-16(8-4-1-5-9-16)18-14(19)10-22-13-7-3-2-6-12(13)15(20)21/h2-3,6-7H,1,4-5,8-10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid?
2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 45394212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).