1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid

C12H24N2O2 — CID 65075898

IUPAC1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid
SMILESCCN1CCCC(NC(C)C)(C(=O)O)CC1
InChIInChI=1S/C12H24N2O2/c1-4-14-8-5-6-12(7-9-14,11(15)16)13-10(2)3/h10,13H,4-9H2,1-3H3,(H,15,16)
InChIKeyRQMILETWJSVKES-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.31
Rot. Bonds4

About 1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid

1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid (PubChem CID 65075898) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid
PubChem CID65075898
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid
SMILESCCN1CCCC(NC(C)C)(C(=O)O)CC1
InChIInChI=1S/C12H24N2O2/c1-4-14-8-5-6-12(7-9-14,11(15)16)13-10(2)3/h10,13H,4-9H2,1-3H3,(H,15,16)
InChIKeyRQMILETWJSVKES-UHFFFAOYSA-N
XLogP1.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylic acid
CID 43754265
1-ethyl-4-(methylamino)azepane-4-carboxylic acid
CID 65075798
4-(propan-2-ylamino)-1-propylpiperidine-4-carboxylic acid
CID 43754204
ethyl 1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 60787165
1-ethyl-4-(methylamino)piperidine-4-carboxylic acid
CID 43753645
methyl 1-ethyl-4-(2-methylpropylamino)azepane-4-carboxylate
CID 65075907
4-(cyclopentylamino)-1-ethylpiperidine-4-carboxylic acid
CID 54894276
4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid
CID 65075905
1-(butan-2-ylamino)cyclohexane-1-carboxylic acid
CID 61024667
1-(butan-2-ylamino)cycloheptane-1-carboxylic acid
CID 61024147
1-(butan-2-ylamino)cyclododecane-1-carboxylic acid
CID 61024396
ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate
CID 65076013

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid?
The IUPAC name of 1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid (CID 65075898) is 1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid is CCN1CCCC(NC(C)C)(C(=O)O)CC1.
What is the InChIKey of 1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid?
The InChIKey is RQMILETWJSVKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-14-8-5-6-12(7-9-14,11(15)16)13-10(2)3/h10,13H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid?
1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid has a molecular weight of 228.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid is sourced from PubChem (CID 65075898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).