1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid

C13H24N2O3 — CID 65076167

IUPAC1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid
SMILESCCCN(C=O)C1(C(=O)O)CCCN(CC)CC1
InChIInChI=1S/C13H24N2O3/c1-3-8-15(11-16)13(12(17)18)6-5-9-14(4-2)10-7-13/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyHRZGWDXUUUUCHN-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.18
Rot. Bonds6

About 1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid

1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid (PubChem CID 65076167) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid
PubChem CID65076167
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid
SMILESCCCN(C=O)C1(C(=O)O)CCCN(CC)CC1
InChIInChI=1S/C13H24N2O3/c1-3-8-15(11-16)13(12(17)18)6-5-9-14(4-2)10-7-13/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyHRZGWDXUUUUCHN-UHFFFAOYSA-N
XLogP1.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[formyl(propyl)amino]cyclopropane-1-carboxylic acid
CID 103439535
4-[acetyl(propyl)amino]-1-ethylazepane-4-carboxylic acid
CID 65075816
4-(diethylamino)-1-ethylpiperidine-4-carboxylic acid
CID 43803639
1-[formyl(propyl)amino]-3-methoxycyclobutane-1-carboxylic acid
CID 106822748
1-[ethyl(formyl)amino]-4,4-dimethylcycloheptane-1-carboxylic acid
CID 65085716
1-ethyl-4-(methylamino)azepane-4-carboxylic acid
CID 65075798
4-[acetyl(propan-2-yl)amino]-1-propylazepane-4-carboxylic acid
CID 65075965
ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate
CID 83042795
1-[methyl(propyl)amino]cyclooctane-1-carboxylic acid
CID 82238465
1-ethyl-4-methoxyazepane-4-carbaldehyde
CID 105441684
1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid
CID 65075898
(3R)-1-ethyl-3-methylpiperidine-3-carboxylic acid
CID 26722586

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid?
The IUPAC name of 1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid (CID 65076167) is 1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid is CCCN(C=O)C1(C(=O)O)CCCN(CC)CC1.
What is the InChIKey of 1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid?
The InChIKey is HRZGWDXUUUUCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-8-15(11-16)13(12(17)18)6-5-9-14(4-2)10-7-13/h11H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid?
1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[formyl(propyl)amino]azepane-4-carboxylic acid is sourced from PubChem (CID 65076167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).