2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

C16H22N2O — CID 95750020

IUPAC2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O/c1-2-9-17-10-6-11-18(13-12-17)16(19)14-15-7-4-3-5-8-15/h2-5,7-8H,1,6,9-14H2
InChIKeyKGLOKTVJHLCPST-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.95
Rot. Bonds4

About 2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone

2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (PubChem CID 95750020) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
PubChem CID95750020
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
SMILESC=CCN1CCCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O/c1-2-9-17-10-6-11-18(13-12-17)16(19)14-15-7-4-3-5-8-15/h2-5,7-8H,1,6,9-14H2
InChIKeyKGLOKTVJHLCPST-UHFFFAOYSA-N
XLogP1.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
2-(3-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 65350257
3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749959
4-phenyl-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 6468754
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
2-(2-phenylmethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 18456201
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
2-(2-fluorophenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468034
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone (CID 95750020) is 2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is C=CCN1CCCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is KGLOKTVJHLCPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-9-17-10-6-11-18(13-12-17)16(19)14-15-7-4-3-5-8-15/h2-5,7-8H,1,6,9-14H2.
What are the key properties of 2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone?
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 258.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 95750020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).