(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

C15H18Cl2N2O — CID 17164954

IUPAC(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C15H18Cl2N2O/c1-18-8-3-9-19(11-10-18)15(20)7-6-12-13(16)4-2-5-14(12)17/h2,4-7H,3,8-11H2,1H3/b7-6+
InChIKeyHYKMYCKTRCBOCM-VOTSOKGWSA-N
MW313.23 g/mol
LogP3.17
Rot. Bonds2

About (E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 17164954) has the molecular formula C15H18Cl2N2O and a molecular weight of 313.23 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID17164954
Molecular FormulaC15H18Cl2N2O
Molecular Weight313.23 g/mol
Exact Mass312.08
IUPAC Name(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C15H18Cl2N2O/c1-18-8-3-9-19(11-10-18)15(20)7-6-12-13(16)4-2-5-14(12)17/h2,4-7H,3,8-11H2,1H3/b7-6+
InChIKeyHYKMYCKTRCBOCM-VOTSOKGWSA-N
XLogP3.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.17
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-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769458
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779450
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78811425
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034589
3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028351
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 78839205
(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 41309388

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 17164954) is (E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is CN1CCCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is HYKMYCKTRCBOCM-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18Cl2N2O/c1-18-8-3-9-19(11-10-18)15(20)7-6-12-13(16)4-2-5-14(12)17/h2,4-7H,3,8-11H2,1H3/b7-6+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 313.23 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 17164954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).