(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one

C17H22N2O2 — CID 134026519

IUPAC(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCC(=O)N1CCCN(C(=O)/C=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C17H22N2O2/c1-14-4-6-16(7-5-14)8-9-17(21)19-11-3-10-18(12-13-19)15(2)20/h4-9H,3,10-13H2,1-2H3/b9-8+
InChIKeyFMOGSNJCHYSTQM-CMDGGOBGSA-N
MW286.38 g/mol
LogP2.09
Rot. Bonds2

About (E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 134026519) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID134026519
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCC(=O)N1CCCN(C(=O)/C=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C17H22N2O2/c1-14-4-6-16(7-5-14)8-9-17(21)19-11-3-10-18(12-13-19)15(2)20/h4-9H,3,10-13H2,1-2H3/b9-8+
InChIKeyFMOGSNJCHYSTQM-CMDGGOBGSA-N
XLogP2.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 82365922
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 154772812
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 78839205

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one (CID 134026519) is (E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one is CC(=O)N1CCCN(C(=O)/C=C/c2ccc(C)cc2)CC1.
What is the InChIKey of (E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is FMOGSNJCHYSTQM-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-14-4-6-16(7-5-14)8-9-17(21)19-11-3-10-18(12-13-19)15(2)20/h4-9H,3,10-13H2,1-2H3/b9-8+.
What are the key properties of (E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 286.38 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 134026519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).