1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one

C22H26N2O2 — CID 10360545

IUPAC1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)C(CC(C)C)N=C(c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C22H26N2O2/c1-5-24-20-12-7-6-11-18(20)21(16-9-8-10-17(14-16)26-4)23-19(22(24)25)13-15(2)3/h6-12,14-15,19H,5,13H2,1-4H3
InChIKeyVIFFMGFILYWFJO-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.31
Rot. Bonds5

About 1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one

1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 10360545) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one
PubChem CID10360545
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)C(CC(C)C)N=C(c2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C22H26N2O2/c1-5-24-20-12-7-6-11-18(20)21(16-9-8-10-17(14-16)26-4)23-19(22(24)25)13-15(2)3/h6-12,14-15,19H,5,13H2,1-4H3
InChIKeyVIFFMGFILYWFJO-UHFFFAOYSA-N
XLogP4.31
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 10548072
N-(3-fluorophenyl)-2-[3-(2-methylpropyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 122174985
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
5-(3-methoxyphenyl)-3-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 101452406
2-(3-methoxyphenyl)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 14208290
1-ethyl-3-(3-methoxyphenyl)-3H-indol-2-one
CID 141342791
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
1-[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methoxyphenyl)urea
CID 98155019
3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69462376
(3S)-3-(2-methylpropyl)-5-phenyl-9-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one;dihydrochloride
CID 25137049
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126120168
3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 147831940

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one (CID 10360545) is 1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one is CCN1C(=O)C(CC(C)C)N=C(c2cccc(OC)c2)c2ccccc21.
What is the InChIKey of 1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is VIFFMGFILYWFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-5-24-20-12-7-6-11-18(20)21(16-9-8-10-17(14-16)26-4)23-19(22(24)25)13-15(2)3/h6-12,14-15,19H,5,13H2,1-4H3.
What are the key properties of 1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one?
1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 350.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(3-methoxyphenyl)-3-(2-methylpropyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10360545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).