1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one

C14H22N2O2 — CID 109018638

IUPAC1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one
SMILESO=C(CCNCc1ccco1)N1CCCCCC1
InChIInChI=1S/C14H22N2O2/c17-14(16-9-3-1-2-4-10-16)7-8-15-12-13-6-5-11-18-13/h5-6,11,15H,1-4,7-10,12H2
InChIKeyFYCKSHGYDKNOAH-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.16
Rot. Bonds5

About 1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one

1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one (PubChem CID 109018638) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one
PubChem CID109018638
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one
SMILESO=C(CCNCc1ccco1)N1CCCCCC1
InChIInChI=1S/C14H22N2O2/c17-14(16-9-3-1-2-4-10-16)7-8-15-12-13-6-5-11-18-13/h5-6,11,15H,1-4,7-10,12H2
InChIKeyFYCKSHGYDKNOAH-UHFFFAOYSA-N
XLogP2.16
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-4-oxo-4-piperidin-1-ylbutanamide
CID 865161
3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 56823440
3-(azepan-1-yl)-N-(furan-2-ylmethyl)-3-oxopropanamide
CID 108945088
3-[(3-bromofuran-2-yl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 113237827
5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317125
3-[(3-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 113237793
1-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)cyclopropane-1-carboxamide
CID 108974620
3-[1-(furan-2-yl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 113223074
3-(furan-2-ylmethylamino)-N-[3-(3-piperidin-1-ylpropanoylamino)phenyl]propanamide
CID 123393062
3-(furan-2-ylmethylamino)-N-propan-2-ylpropanamide
CID 60765510
2-(furan-2-ylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 43083284
3-(pyrimidin-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113411342

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one (CID 109018638) is 1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one is O=C(CCNCc1ccco1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one?
The InChIKey is FYCKSHGYDKNOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c17-14(16-9-3-1-2-4-10-16)7-8-15-12-13-6-5-11-18-13/h5-6,11,15H,1-4,7-10,12H2.
What are the key properties of 1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one?
1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one is sourced from PubChem (CID 109018638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).