(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one

C17H22N2O — CID 95750059

IUPAC(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CCN1CCCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C17H22N2O/c1-2-11-18-12-6-13-19(15-14-18)17(20)10-9-16-7-4-3-5-8-16/h2-5,7-10H,1,6,11-15H2/b10-9+
InChIKeyIRZBFTUOTPWZSP-MDZDMXLPSA-N
MW270.38 g/mol
LogP2.42
Rot. Bonds4

About (E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one

(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 95750059) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID95750059
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CCN1CCCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C17H22N2O/c1-2-11-18-12-6-13-19(15-14-18)17(20)10-9-16-7-4-3-5-8-16/h2-5,7-10H,1,6,11-15H2/b10-9+
InChIKeyIRZBFTUOTPWZSP-MDZDMXLPSA-N
XLogP2.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
3-phenoxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749959
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
2-naphthalen-2-yloxy-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749780
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
CID 69023492
(E)-1-(4-ethylpiperazin-1-yl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 75362636
(E)-1-[4-[(2S)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 97038768

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 95750059) is (E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one is C=CCN1CCCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is IRZBFTUOTPWZSP-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H22N2O/c1-2-11-18-12-6-13-19(15-14-18)17(20)10-9-16-7-4-3-5-8-16/h2-5,7-10H,1,6,11-15H2/b10-9+.
What are the key properties of (E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one?
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 270.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 95750059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).