benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

C20H21N3O3 — CID 135503838

IUPACbenzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCCC1=NC(NC(=O)OCc2ccccc2)C(=O)Nc2c(C)cccc21
InChIInChI=1S/C20H21N3O3/c1-3-16-15-11-7-8-13(2)17(15)22-19(24)18(21-16)23-20(25)26-12-14-9-5-4-6-10-14/h4-11,18H,3,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyHCAKRJBTMPMWRU-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.40
Rot. Bonds4

About benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (PubChem CID 135503838) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
PubChem CID135503838
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namebenzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCCC1=NC(NC(=O)OCc2ccccc2)C(=O)Nc2c(C)cccc21
InChIInChI=1S/C20H21N3O3/c1-3-16-15-11-7-8-13(2)17(15)22-19(24)18(21-16)23-20(25)26-12-14-9-5-4-6-10-14/h4-11,18H,3,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyHCAKRJBTMPMWRU-UHFFFAOYSA-N
XLogP3.40
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082288
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
benzyl N-(2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamate
CID 146681902
2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 10741659
ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
CID 70126744
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082261
ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
CID 70124394
benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
CID 70124586
benzyl N-[(3aR,4S,7aR)-6-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]carbamate
CID 122212057
benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 123617080
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The IUPAC name of benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (CID 135503838) is benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.
What is the SMILES notation for benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The canonical SMILES for benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is CCC1=NC(NC(=O)OCc2ccccc2)C(=O)Nc2c(C)cccc21.
What is the InChIKey of benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The InChIKey is HCAKRJBTMPMWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-16-15-11-7-8-13(2)17(15)22-19(24)18(21-16)23-20(25)26-12-14-9-5-4-6-10-14/h4-11,18H,3,12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is sourced from PubChem (CID 135503838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).