1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

C20H22N2O — CID 18612472

IUPAC1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCC(C)(C)c1ccc(CN2C(=O)CN=Cc3ccccc32)cc1
InChIInChI=1S/C20H22N2O/c1-20(2,3)17-10-8-15(9-11-17)14-22-18-7-5-4-6-16(18)12-21-13-19(22)23/h4-12H,13-14H2,1-3H3
InChIKeyCDBUOHJQAMGHHU-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.95
Rot. Bonds2

About 1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one

1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 18612472) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID18612472
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCC(C)(C)c1ccc(CN2C(=O)CN=Cc3ccccc32)cc1
InChIInChI=1S/C20H22N2O/c1-20(2,3)17-10-8-15(9-11-17)14-22-18-7-5-4-6-16(18)12-21-13-19(22)23/h4-12H,13-14H2,1-3H3
InChIKeyCDBUOHJQAMGHHU-UHFFFAOYSA-N
XLogP3.95
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-2H-1,4-benzodiazepin-3-one
CID 70161624
3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one
CID 102435409
2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507449
4-[(4-tert-butylphenyl)methyl]-1,2-dihydroimidazo[1,2-a]benzimidazole;hydrochloride
CID 126476392
1-[(4-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3782732
1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 82083873
4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 774117
3-[(4-tert-butylphenyl)methyl]-2-imino-1-methylimidazolidin-4-one
CID 154768733
1-tert-butyl-3-[(4-tert-butylphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 68637037
(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1470805
2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal
CID 139259675
(5S)-3-[(4-tert-butylphenyl)methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7917027

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 18612472) is 1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is CC(C)(C)c1ccc(CN2C(=O)CN=Cc3ccccc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is CDBUOHJQAMGHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-20(2,3)17-10-8-15(9-11-17)14-22-18-7-5-4-6-16(18)12-21-13-19(22)23/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 306.41 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 18612472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).