N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide

C13H19N3O — CID 79163104

IUPACN-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
SMILESCCN(C)C(=O)N1CCNCc2ccccc21
InChIInChI=1S/C13H19N3O/c1-3-15(2)13(17)16-9-8-14-10-11-6-4-5-7-12(11)16/h4-7,14H,3,8-10H2,1-2H3
InChIKeyIUESMDNJKJSBTR-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.67
Rot. Bonds1

About N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide

N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide (PubChem CID 79163104) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
PubChem CID79163104
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
SMILESCCN(C)C(=O)N1CCNCc2ccccc21
InChIInChI=1S/C13H19N3O/c1-3-15(2)13(17)16-9-8-14-10-11-6-4-5-7-12(11)16/h4-7,14H,3,8-10H2,1-2H3
InChIKeyIUESMDNJKJSBTR-UHFFFAOYSA-N
XLogP1.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)hexan-1-one
CID 55178426
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
CID 107990256
2-cyclopropyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 81478559
3-methoxy-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 55178045
3-(2-methylphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 119521252
(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63101076
N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
CID 63101418
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79151682
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
N-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 63101168
N,N-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide
CID 63101352
(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79808011

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The IUPAC name of N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide (CID 79163104) is N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide.
What is the SMILES notation for N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The canonical SMILES for N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide is CCN(C)C(=O)N1CCNCc2ccccc21.
What is the InChIKey of N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The InChIKey is IUESMDNJKJSBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-15(2)13(17)16-9-8-14-10-11-6-4-5-7-12(11)16/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide has a molecular weight of 233.31 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide is sourced from PubChem (CID 79163104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).