1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one

C16H24N2O2 — CID 96509929

IUPAC1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@H](C)CN(C)c2ccccc21
InChIInChI=1S/C16H24N2O2/c1-4-20-10-9-16(19)18-12-13(2)11-17(3)14-7-5-6-8-15(14)18/h5-8,13H,4,9-12H2,1-3H3/t13-/m1/s1
InChIKeyIQNUCDDHDSGYEE-CYBMUJFWSA-N
MW276.38 g/mol
LogP2.53
Rot. Bonds4

About 1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one

1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one (PubChem CID 96509929) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one
PubChem CID96509929
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@H](C)CN(C)c2ccccc21
InChIInChI=1S/C16H24N2O2/c1-4-20-10-9-16(19)18-12-13(2)11-17(3)14-7-5-6-8-15(14)18/h5-8,13H,4,9-12H2,1-3H3/t13-/m1/s1
InChIKeyIQNUCDDHDSGYEE-CYBMUJFWSA-N
XLogP2.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-(1,3-thiazol-4-yl)propan-1-one
CID 71873436
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;hydrochloride
CID 119738106
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-pyrrolidin-2-ylethanone
CID 119738117
1-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-piperidin-4-ylbutan-1-one
CID 119738115
1-[2-[(3S)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-hydroxy-6-methylpyridin-2-one
CID 124574353
1-(3-propoxypropanoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902474
[(1R,3R)-3-aminocyclopentyl]-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
CID 124689502
(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 136538093
3-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 63466515
(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(2-propan-2-yl-1H-imidazol-5-yl)methanone
CID 75375728
4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide
CID 92707692

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one?
The IUPAC name of 1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one (CID 96509929) is 1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one.
What is the SMILES notation for 1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one?
The canonical SMILES for 1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one is CCOCCC(=O)N1C[C@H](C)CN(C)c2ccccc21.
What is the InChIKey of 1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one?
The InChIKey is IQNUCDDHDSGYEE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-20-10-9-16(19)18-12-13(2)11-17(3)14-7-5-6-8-15(14)18/h5-8,13H,4,9-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one?
1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-ethoxypropan-1-one is sourced from PubChem (CID 96509929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).