5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid

C15H22N2O4 — CID 104690956

IUPAC5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCCC1CCCCCN1C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C15H22N2O4/c1-2-11-6-4-3-5-9-17(11)15(20)16-10-12-7-8-13(21-12)14(18)19/h7-8,11H,2-6,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyHMKHSLSSCAILCB-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.84
Rot. Bonds4

About 5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid

5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 104690956) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid
PubChem CID104690956
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCCC1CCCCCN1C(=O)NCc1ccc(C(=O)O)o1
InChIInChI=1S/C15H22N2O4/c1-2-11-6-4-3-5-9-17(11)15(20)16-10-12-7-8-13(21-12)14(18)19/h7-8,11H,2-6,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyHMKHSLSSCAILCB-UHFFFAOYSA-N
XLogP2.84
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81096017
5-[[[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 126423001
3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61207658
5-[[[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 126432982
N-[4-(aminomethyl)phenyl]-2-ethylazepane-1-carboxamide
CID 104690862
5-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 107175730
N-[[5-[(2S)-2-cyclohexylazepane-1-carbonyl]furan-2-yl]methyl]acetamide
CID 97028510
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
(5-bromofuran-2-yl)-(2-ethylazepan-1-yl)methanone
CID 115642379
3-[(2-ethylpiperidine-1-carbonyl)amino]propanoic acid
CID 61194702
2-ethyl-N-[(2-methoxy-4-pyridinyl)methyl]piperidine-1-carboxamide
CID 87003451
3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 113441841

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid (CID 104690956) is 5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid is CCC1CCCCCN1C(=O)NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is HMKHSLSSCAILCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-2-11-6-4-3-5-9-17(11)15(20)16-10-12-7-8-13(21-12)14(18)19/h7-8,11H,2-6,9-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid?
5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 104690956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).