(E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one

C17H20Cl2N2O2 — CID 172711510

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCCN(CC2CO2)CC1
InChIInChI=1S/C17H20Cl2N2O2/c18-15-4-2-13(10-16(15)19)3-5-17(22)21-7-1-6-20(8-9-21)11-14-12-23-14/h2-5,10,14H,1,6-9,11-12H2/b5-3+
InChIKeyFHSAWVXVFBAHQE-HWKANZROSA-N
MW355.26 g/mol
LogP2.94
Rot. Bonds4

About (E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 172711510) has the molecular formula C17H20Cl2N2O2 and a molecular weight of 355.26 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID172711510
Molecular FormulaC17H20Cl2N2O2
Molecular Weight355.26 g/mol
Exact Mass354.09
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCCN(CC2CO2)CC1
InChIInChI=1S/C17H20Cl2N2O2/c18-15-4-2-13(10-16(15)19)3-5-17(22)21-7-1-6-20(8-9-21)11-14-12-23-14/h2-5,10,14H,1,6-9,11-12H2/b5-3+
InChIKeyFHSAWVXVFBAHQE-HWKANZROSA-N
XLogP2.94
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55337875
1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
CID 90879180
(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 25033361
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(E)-3-(3,4-dichlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9181094
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 55338866
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 75618251

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 172711510) is (E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCCN(CC2CO2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is FHSAWVXVFBAHQE-HWKANZROSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2/c18-15-4-2-13(10-16(15)19)3-5-17(22)21-7-1-6-20(8-9-21)11-14-12-23-14/h2-5,10,14H,1,6-9,11-12H2/b5-3+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 355.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-[4-(oxiran-2-ylmethyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172711510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).