1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one

C18H28N2O — CID 109030919

IUPAC1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one
SMILESO=C(CCNCCCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C18H28N2O/c21-18(20-15-6-1-2-7-16-20)12-14-19-13-8-11-17-9-4-3-5-10-17/h3-5,9-10,19H,1-2,6-8,11-16H2
InChIKeyFHYHWUWEBVPPDC-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.00
Rot. Bonds7

About 1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one

1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one (PubChem CID 109030919) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one
PubChem CID109030919
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one
SMILESO=C(CCNCCCc1ccccc1)N1CCCCCC1
InChIInChI=1S/C18H28N2O/c21-18(20-15-6-1-2-7-16-20)12-14-19-13-8-11-17-9-4-3-5-10-17/h3-5,9-10,19H,1-2,6-8,11-16H2
InChIKeyFHYHWUWEBVPPDC-UHFFFAOYSA-N
XLogP3.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylpropylamino)-1-pyrrolidin-1-ylethanone
CID 60672286
2-(4-phenylbutylamino)-1-pyrrolidin-1-ylethanone
CID 114333519
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
3-oxo-N-(3-phenylpropyl)-3-piperidin-1-ylpropanamide
CID 108942374
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(3-phenylpropylamino)propan-1-one
CID 109029267
12-(benzylamino)-1-pyrrolidin-1-yldodecan-1-one
CID 146255651
3-[2-(4-chlorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013807
1-(2-ethylpiperidin-1-yl)-3-(3-phenylpropylamino)propan-1-one
CID 109030915
3-[(2,2-difluoro-2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 116789287
3-[2-(3-chlorophenyl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 109013303
1-(azepan-1-yl)-3-(butylamino)propan-1-one
CID 109012440
3-[2-(3-methoxyphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013797

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one (CID 109030919) is 1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one is O=C(CCNCCCc1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one?
The InChIKey is FHYHWUWEBVPPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c21-18(20-15-6-1-2-7-16-20)12-14-19-13-8-11-17-9-4-3-5-10-17/h3-5,9-10,19H,1-2,6-8,11-16H2.
What are the key properties of 1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one?
1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one has a molecular weight of 288.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(3-phenylpropylamino)propan-1-one is sourced from PubChem (CID 109030919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).