1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene

C25H30Cl2N2O — CID 142078816

IUPAC1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene
SMILESC=CC.C=CCC1(C)CN(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C22H24Cl2N2O.C3H6/c1-4-11-22(3)14-25(13-17-7-8-18(23)12-20(17)24)21(27)26(15-22)19-9-5-16(2)6-10-19;1-3-2/h4-10,12H,1,11,13-15H2,2-3H3;3H,1H2,2H3
InChIKeyHDZUCHJLWXLZMW-UHFFFAOYSA-N
MW445.43 g/mol
LogP7.52
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene

1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene (PubChem CID 142078816) has the molecular formula C25H30Cl2N2O and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene
PubChem CID142078816
Molecular FormulaC25H30Cl2N2O
Molecular Weight445.43 g/mol
Exact Mass444.17
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene
SMILESC=CC.C=CCC1(C)CN(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C22H24Cl2N2O.C3H6/c1-4-11-22(3)14-25(13-17-7-8-18(23)12-20(17)24)21(27)26(15-22)19-9-5-16(2)6-10-19;1-3-2/h4-10,12H,1,11,13-15H2,2-3H3;3H,1H2,2H3
InChIKeyHDZUCHJLWXLZMW-UHFFFAOYSA-N
XLogP7.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601229
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-hydroxy-1,3-diazinan-2-one
CID 20601090
2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601155
2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)propyl-methylamino]-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601168
2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601233
2-[1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-5-[2-(octylamino)-2-oxoethyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601176
2-[1-[(2,4-dichlorophenyl)methyl]-5-[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-2-oxoethyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601151
2-[5-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 18768536
2-[5-[2-(6-chloro-1,1-dioxo-7-sulfamoyl-2,3-dihydro-1λ6,2,4-benzothiadiazin-4-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601235
1-[(2,4-dichlorophenyl)methyl]-3,3-dimethylpyrrolidin-2-one
CID 170115086
1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-(2-hydroxyethyl)-1,3-diazinan-2-one
CID 10161539
2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 170923995

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene (CID 142078816) is 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene is C=CC.C=CCC1(C)CN(Cc2ccc(Cl)cc2Cl)C(=O)N(c2ccc(C)cc2)C1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene?
The InChIKey is HDZUCHJLWXLZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O.C3H6/c1-4-11-22(3)14-25(13-17-7-8-18(23)12-20(17)24)21(27)26(15-22)19-9-5-16(2)6-10-19;1-3-2/h4-10,12H,1,11,13-15H2,2-3H3;3H,1H2,2H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene?
1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene has a molecular weight of 445.43 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-(4-methylphenyl)-5-prop-2-enyl-1,3-diazinan-2-one;prop-1-ene is sourced from PubChem (CID 142078816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).