ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate

C15H21N3O3 — CID 107389050

IUPACethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN1CC(C)NCc2ccccc21
InChIInChI=1S/C15H21N3O3/c1-3-21-15(20)17-14(19)10-18-9-11(2)16-8-12-6-4-5-7-13(12)18/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,19,20)
InChIKeyBEZXQWWLSIBWHD-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.26
Rot. Bonds3

About ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate

ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate (PubChem CID 107389050) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate
PubChem CID107389050
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN1CC(C)NCc2ccccc21
InChIInChI=1S/C15H21N3O3/c1-3-21-15(20)17-14(19)10-18-9-11(2)16-8-12-6-4-5-7-13(12)18/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,19,20)
InChIKeyBEZXQWWLSIBWHD-UHFFFAOYSA-N
XLogP1.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N-prop-2-enylacetamide
CID 107388849
propan-2-yl 2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetate
CID 107389097
1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107389144
3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107389432
1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427
ethyl N-[2-(3-methylpiperazin-1-yl)acetyl]carbamate
CID 65450366
3-methyl-1-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907091
1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907092
2-methylsulfanyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388469
1-[(4-chlorophenyl)methyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79015066
3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82245846
3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol
CID 129372924

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate?
The IUPAC name of ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate (CID 107389050) is ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate?
The canonical SMILES for ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate is CCOC(=O)NC(=O)CN1CC(C)NCc2ccccc21.
What is the InChIKey of ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate?
The InChIKey is BEZXQWWLSIBWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-21-15(20)17-14(19)10-18-9-11(2)16-8-12-6-4-5-7-13(12)18/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,19,20).
What are the key properties of ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate?
ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)acetyl]carbamate is sourced from PubChem (CID 107389050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).