ethyl 4-(azepan-4-ylamino)butanoate

C12H24N2O2 — CID 103982256

IUPACethyl 4-(azepan-4-ylamino)butanoate
SMILESCCOC(=O)CCCNC1CCCNCC1
InChIInChI=1S/C12H24N2O2/c1-2-16-12(15)6-4-9-14-11-5-3-8-13-10-7-11/h11,13-14H,2-10H2,1H3
InChIKeyKQLZGTIHEYKMDV-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.06
Rot. Bonds6

About ethyl 4-(azepan-4-ylamino)butanoate

ethyl 4-(azepan-4-ylamino)butanoate (PubChem CID 103982256) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethyl 4-(azepan-4-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(azepan-4-ylamino)butanoate
PubChem CID103982256
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethyl 4-(azepan-4-ylamino)butanoate
SMILESCCOC(=O)CCCNC1CCCNCC1
InChIInChI=1S/C12H24N2O2/c1-2-16-12(15)6-4-9-14-11-5-3-8-13-10-7-11/h11,13-14H,2-10H2,1H3
InChIKeyKQLZGTIHEYKMDV-UHFFFAOYSA-N
XLogP1.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(cyclododecylamino)propanoate
CID 63476894
4-(piperidin-4-ylamino)butanoic acid
CID 61020779
ethyl 4-(1-oxaspiro[5.5]undecan-4-ylamino)butanoate
CID 79904131
ethyl 4-piperidin-4-ylbutanoate
CID 10631848
ethyl 3-(azepan-4-yl)propanoate;hydrochloride
CID 126845771
ethyl 4-[(2,6-dimethylcyclohexyl)amino]butanoate
CID 64580844
methyl 3-(piperidin-4-ylamino)propanoate
CID 54537076
ethyl 3-(piperidin-4-ylmethylamino)propanoate
CID 79707943
N-[2-(azepan-4-ylamino)ethyl]acetamide
CID 103980758
ethyl 4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 119290932
ethyl 6-piperidin-3-yloxyhexanoate
CID 106939322
5-(azepan-4-ylamino)pentan-1-ol
CID 107316728

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(azepan-4-ylamino)butanoate?
The IUPAC name of ethyl 4-(azepan-4-ylamino)butanoate (CID 103982256) is ethyl 4-(azepan-4-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(azepan-4-ylamino)butanoate?
The canonical SMILES for ethyl 4-(azepan-4-ylamino)butanoate is CCOC(=O)CCCNC1CCCNCC1.
What is the InChIKey of ethyl 4-(azepan-4-ylamino)butanoate?
The InChIKey is KQLZGTIHEYKMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-2-16-12(15)6-4-9-14-11-5-3-8-13-10-7-11/h11,13-14H,2-10H2,1H3.
What are the key properties of ethyl 4-(azepan-4-ylamino)butanoate?
ethyl 4-(azepan-4-ylamino)butanoate has a molecular weight of 228.34 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(azepan-4-ylamino)butanoate is sourced from PubChem (CID 103982256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).