1-ethyl-4-(methylamino)azepane-4-carboxylic acid

C10H20N2O2 — CID 65075798

IUPAC1-ethyl-4-(methylamino)azepane-4-carboxylic acid
SMILESCCN1CCCC(NC)(C(=O)O)CC1
InChIInChI=1S/C10H20N2O2/c1-3-12-7-4-5-10(11-2,6-8-12)9(13)14/h11H,3-8H2,1-2H3,(H,13,14)
InChIKeyQZRDUVWQZPCQEZ-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.54
Rot. Bonds3

About 1-ethyl-4-(methylamino)azepane-4-carboxylic acid

1-ethyl-4-(methylamino)azepane-4-carboxylic acid (PubChem CID 65075798) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-ethyl-4-(methylamino)azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(methylamino)azepane-4-carboxylic acid
PubChem CID65075798
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name1-ethyl-4-(methylamino)azepane-4-carboxylic acid
SMILESCCN1CCCC(NC)(C(=O)O)CC1
InChIInChI=1S/C10H20N2O2/c1-3-12-7-4-5-10(11-2,6-8-12)9(13)14/h11H,3-8H2,1-2H3,(H,13,14)
InChIKeyQZRDUVWQZPCQEZ-UHFFFAOYSA-N
XLogP0.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-4-(methylamino)piperidine-4-carboxylic acid
CID 43753645
1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid
CID 65075898
1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylic acid
CID 43754265
4-(cyclopentylamino)-1-ethylpiperidine-4-carboxylic acid
CID 54894276
4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid
CID 65075905
3-[(1-ethylpiperidin-4-yl)-methylamino]-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79627505
methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate
CID 65075907
3-(4-ethylpiperazin-1-yl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79649771
1-[3-(dimethylamino)propyl]-4-(methylamino)piperidine-4-carboxylic acid
CID 117011947
ethyl 4-(cyclohexylamino)-1-ethylazepane-4-carboxylate
CID 65075658
1-benzyl-3-(methylamino)piperidine-3-carboxylic acid
CID 43753689
(3R)-1-ethyl-3-methylpiperidine-3-carboxylic acid
CID 26722586

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(methylamino)azepane-4-carboxylic acid?
The IUPAC name of 1-ethyl-4-(methylamino)azepane-4-carboxylic acid (CID 65075798) is 1-ethyl-4-(methylamino)azepane-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(methylamino)azepane-4-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(methylamino)azepane-4-carboxylic acid is CCN1CCCC(NC)(C(=O)O)CC1.
What is the InChIKey of 1-ethyl-4-(methylamino)azepane-4-carboxylic acid?
The InChIKey is QZRDUVWQZPCQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-3-12-7-4-5-10(11-2,6-8-12)9(13)14/h11H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 1-ethyl-4-(methylamino)azepane-4-carboxylic acid?
1-ethyl-4-(methylamino)azepane-4-carboxylic acid has a molecular weight of 200.28 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(methylamino)azepane-4-carboxylic acid is sourced from PubChem (CID 65075798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).