4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C16H28N2O4 — CID 122024551

IUPAC4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCC1CCCN(C(=O)NC2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C16H28N2O4/c1-22-11-12-3-2-9-18(10-8-12)16(21)17-14-6-4-13(5-7-14)15(19)20/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyQRTDGYOLRDVRKH-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.09
Rot. Bonds4

About 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024551) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024551
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCOCC1CCCN(C(=O)NC2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C16H28N2O4/c1-22-11-12-3-2-9-18(10-8-12)16(21)17-14-6-4-13(5-7-14)15(19)20/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyQRTDGYOLRDVRKH-UHFFFAOYSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 106587983
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023823
4-[[4-(methoxymethyl)-4-methylpiperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023688
4-[[3-(phenoxymethyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023727
4-[[3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023327
cis-(1R,3S)-3-(azocane-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 106324241
4-[(4-carbamoylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61193762
3-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032207
3-[(4-methoxypiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032810
1-[(4-tert-butylcycloheptyl)carbamoyl]piperidine-4-carboxylic acid
CID 122010992
4-[[4-(2-methoxyethyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024221

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024551) is 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid is COCC1CCCN(C(=O)NC2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QRTDGYOLRDVRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-22-11-12-3-2-9-18(10-8-12)16(21)17-14-6-4-13(5-7-14)15(19)20/h12-14H,2-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methoxymethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).