ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate

C21H25N3O3 — CID 126811854

IUPACethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate
SMILESCCOC(=O)NCC(=O)N1CCCN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H25N3O3/c1-2-27-21(26)22-15-20(25)24-14-8-13-23(16-17-9-4-3-5-10-17)18-11-6-7-12-19(18)24/h3-7,9-12H,2,8,13-16H2,1H3,(H,22,26)
InChIKeyKNECAWJYYYLXCK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.18
Rot. Bonds5

About ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate

ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate (PubChem CID 126811854) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate
PubChem CID126811854
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nameethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate
SMILESCCOC(=O)NCC(=O)N1CCCN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H25N3O3/c1-2-27-21(26)22-15-20(25)24-14-8-13-23(16-17-9-4-3-5-10-17)18-11-6-7-12-19(18)24/h3-7,9-12H,2,8,13-16H2,1H3,(H,22,26)
InChIKeyKNECAWJYYYLXCK-UHFFFAOYSA-N
XLogP3.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

2-amino-1-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-one
CID 119891407
[3-(4-benzyl-2,3-dihydroquinoxalin-1-yl)-3-oxopropyl]urea
CID 75443696
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 110287347
6-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidin-2-one
CID 126803765
benzene;ethyl N-benzylcarbamate
CID 67715166
1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one
CID 91924125
ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
CID 10378598
(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119891426
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
N-[2-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 53125842
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 110985452

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate?
The IUPAC name of ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate (CID 126811854) is ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate?
The canonical SMILES for ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate is CCOC(=O)NCC(=O)N1CCCN(Cc2ccccc2)c2ccccc21.
What is the InChIKey of ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate?
The InChIKey is KNECAWJYYYLXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-27-21(26)22-15-20(25)24-14-8-13-23(16-17-9-4-3-5-10-17)18-11-6-7-12-19(18)24/h3-7,9-12H,2,8,13-16H2,1H3,(H,22,26).
What are the key properties of ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate?
ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate has a molecular weight of 367.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 126811854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).