4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one

C18H18Cl2N4O — CID 129113237

IUPAC4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one
SMILESNC1=NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N4O/c19-15-5-1-13(2-6-15)11-23-9-10-24(18(25)22-17(23)21)12-14-3-7-16(20)8-4-14/h1-8H,9-12H2,(H2,21,22,25)
InChIKeyKJSMFENLBOPKTC-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.75
Rot. Bonds4

About 4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one

4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one (PubChem CID 129113237) has the molecular formula C18H18Cl2N4O and a molecular weight of 377.28 g/mol. Its IUPAC name is 4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one.

Molecular Properties

Compound Name4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one
PubChem CID129113237
Molecular FormulaC18H18Cl2N4O
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC Name4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one
SMILESNC1=NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N4O/c19-15-5-1-13(2-6-15)11-23-9-10-24(18(25)22-17(23)21)12-14-3-7-16(20)8-4-14/h1-8H,9-12H2,(H2,21,22,25)
InChIKeyKJSMFENLBOPKTC-UHFFFAOYSA-N
XLogP3.75
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-benzyl-4,5-dihydropyrimidin-6-one
CID 13398166
1-[(4-chlorophenyl)methyl]imidazolidin-2-one
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4-[(4-chlorophenyl)methyl]thiomorpholin-3-one
CID 134110117
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one
CID 119795947
1-[(4-fluorophenyl)methyl]-4,5-dihydroimidazol-2-amine
CID 166161661
4-(4-aminobutanoyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 119330503
1-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydrobromide
CID 166161656
1-[(4-chlorophenyl)methyl]-4-(4-hydroxybutyl)piperazin-2-one
CID 111436483
1-[(4-fluorophenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride
CID 175067580
1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione
CID 167997631
5-amino-3-[(4-chlorophenyl)methyl]-2-oxo-1H-imidazole-4-carboxylic acid
CID 82487412
3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009672

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one?
The IUPAC name of 4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one (CID 129113237) is 4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one.
What is the SMILES notation for 4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one?
The canonical SMILES for 4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one is NC1=NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one?
The InChIKey is KJSMFENLBOPKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O/c19-15-5-1-13(2-6-15)11-23-9-10-24(18(25)22-17(23)21)12-14-3-7-16(20)8-4-14/h1-8H,9-12H2,(H2,21,22,25).
What are the key properties of 4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one?
4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one has a molecular weight of 377.28 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,5-bis[(4-chlorophenyl)methyl]-6,7-dihydro-1,3,5-triazepin-2-one is sourced from PubChem (CID 129113237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).