1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid

C16H28N2O3 — CID 64564533

IUPAC1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
SMILESCN(C(=O)CN1CCCCCC1C(=O)O)C1CCCCC1
InChIInChI=1S/C16H28N2O3/c1-17(13-8-4-2-5-9-13)15(19)12-18-11-7-3-6-10-14(18)16(20)21/h13-14H,2-12H2,1H3,(H,20,21)
InChIKeySXQYHBBXBDVAFF-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.11
Rot. Bonds4

About 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid

1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid (PubChem CID 64564533) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
PubChem CID64564533
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
SMILESCN(C(=O)CN1CCCCCC1C(=O)O)C1CCCCC1
InChIInChI=1S/C16H28N2O3/c1-17(13-8-4-2-5-9-13)15(19)12-18-11-7-3-6-10-14(18)16(20)21/h13-14H,2-12H2,1H3,(H,20,21)
InChIKeySXQYHBBXBDVAFF-UHFFFAOYSA-N
XLogP2.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909272
methyl (2R)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidine-2-carboxylate
CID 79835226
1-[2-(dimethylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441016
1-[2-(diethylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441021
N-cyclohexyl-2-[2-(hydroxymethyl)piperidin-1-yl]-N-methylacetamide
CID 60684649
1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441174
1-[2-(N-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441165
1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid
CID 106439274
2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521865
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
1-(2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 82406232
2-[2-(aminomethyl)piperidin-1-yl]-N-cyclopropyl-N-methylacetamide;hydrochloride
CID 119916251

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid (CID 64564533) is 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid is CN(C(=O)CN1CCCCCC1C(=O)O)C1CCCCC1.
What is the InChIKey of 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid?
The InChIKey is SXQYHBBXBDVAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-17(13-8-4-2-5-9-13)15(19)12-18-11-7-3-6-10-14(18)16(20)21/h13-14H,2-12H2,1H3,(H,20,21).
What are the key properties of 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid?
1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).