(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

C15H19ClN2O — CID 17164822

IUPAC(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O/c1-17-9-2-10-18(12-11-17)15(19)8-5-13-3-6-14(16)7-4-13/h3-8H,2,9-12H2,1H3/b8-5+
InChIKeyXUMUXZSOEYMTJV-VMPITWQZSA-N
MW278.78 g/mol
LogP2.52
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 17164822) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID17164822
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O/c1-17-9-2-10-18(12-11-17)15(19)8-5-13-3-6-14(16)7-4-13/h3-8H,2,9-12H2,1H3/b8-5+
InChIKeyXUMUXZSOEYMTJV-VMPITWQZSA-N
XLogP2.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.52
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)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122336477
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 78839205
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122343559
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 17164822) is (E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is CN1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is XUMUXZSOEYMTJV-VMPITWQZSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-17-9-2-10-18(12-11-17)15(19)8-5-13-3-6-14(16)7-4-13/h3-8H,2,9-12H2,1H3/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 278.78 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 17164822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).