(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one

C16H21NO — CID 110297075

IUPAC(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C16H21NO/c1-14(15-9-5-4-6-10-15)13-16(18)17-11-7-2-3-8-12-17/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3/b14-13+
InChIKeyHRMWCIHSTPWDGG-BUHFOSPRSA-N
MW243.35 g/mol
LogP3.49
Rot. Bonds2

About (E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one

(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one (PubChem CID 110297075) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
PubChem CID110297075
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C16H21NO/c1-14(15-9-5-4-6-10-15)13-16(18)17-11-7-2-3-8-12-17/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3/b14-13+
InChIKeyHRMWCIHSTPWDGG-BUHFOSPRSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one
CID 51088984
(E)-3-phenyl-1-pyrrolidin-1-ylpent-2-en-1-one
CID 110297176
(E)-1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-3-phenylbut-2-en-1-one
CID 110617854
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
4-phenylpent-3-en-2-one
CID 594380
(E)-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
CID 110617877
(E)-3-(azepan-1-yl)-1,3-diphenylprop-2-en-1-one
CID 11324202
(Z)-1,3-diphenyl-3-piperidin-1-ylprop-2-en-1-one
CID 6377486
(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305827
ethane;4-phenylpent-3-en-2-one
CID 123324566
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 86251212
(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 99698505

Frequently Asked Questions

What is the IUPAC name of (E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one?
The IUPAC name of (E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one (CID 110297075) is (E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one?
The canonical SMILES for (E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one is C/C(=C\C(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of (E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one?
The InChIKey is HRMWCIHSTPWDGG-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H21NO/c1-14(15-9-5-4-6-10-15)13-16(18)17-11-7-2-3-8-12-17/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3/b14-13+.
What are the key properties of (E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one?
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one has a molecular weight of 243.35 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one is sourced from PubChem (CID 110297075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).