3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C17H17N3O — CID 22135258

IUPAC3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H17N3O/c1-2-20-14-11-7-6-10-13(14)15(19-16(18)17(20)21)12-8-4-3-5-9-12/h3-11,16H,2,18H2,1H3
InChIKeyVTQRGYNHDRZXFO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.18
Rot. Bonds2

About 3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one

3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 22135258) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID22135258
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H17N3O/c1-2-20-14-11-7-6-10-13(14)15(19-16(18)17(20)21)12-8-4-3-5-9-12/h3-11,16H,2,18H2,1H3
InChIKeyVTQRGYNHDRZXFO-UHFFFAOYSA-N
XLogP2.18
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
CID 10589821
3-amino-1-[2-(dimethylamino)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;isocyanatoethane
CID 160733178
3-amino-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
CID 90082698
tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
CID 67658000
3-chloro-5-phenyl-1-propyl-3H-1,4-benzodiazepin-2-one
CID 162207315
3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22135256
(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 10548072
3-amino-1-methyl-5-pyridin-3-yl-3H-1,4-benzodiazepin-2-one
CID 10084267
3-amino-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 18969010
3-amino-1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 142254857
1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 57002552

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 22135258) is 3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CCN1C(=O)C(N)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is VTQRGYNHDRZXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-20-14-11-7-6-10-13(14)15(19-16(18)17(20)21)12-8-4-3-5-9-12/h3-11,16H,2,18H2,1H3.
What are the key properties of 3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 279.34 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22135258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).