(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone

C18H27N3O2 — CID 71921912

IUPAC(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone
SMILESCCC1CN(C)c2ccccc2CN1C(=O)C1CN(C)CCO1
InChIInChI=1S/C18H27N3O2/c1-4-15-12-20(3)16-8-6-5-7-14(16)11-21(15)18(22)17-13-19(2)9-10-23-17/h5-8,15,17H,4,9-13H2,1-3H3
InChIKeyBOEHDHPPXUULKC-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.57
Rot. Bonds2

About (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone

(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone (PubChem CID 71921912) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone.

Molecular Properties

Compound Name(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone
PubChem CID71921912
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone
SMILESCCC1CN(C)c2ccccc2CN1C(=O)C1CN(C)CCO1
InChIInChI=1S/C18H27N3O2/c1-4-15-12-20(3)16-8-6-5-7-14(16)11-21(15)18(22)17-13-19(2)9-10-23-17/h5-8,15,17H,4,9-13H2,1-3H3
InChIKeyBOEHDHPPXUULKC-UHFFFAOYSA-N
XLogP1.57
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(oxolan-2-yl)methanone
CID 71972375
(4S)-4-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-1-methylpiperidin-2-one
CID 124777577
1-[(3R)-3-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 97053281
(5R)-5-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one
CID 71921911
3-ethyl-1-methyl-N-(6-morpholin-4-yl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 126795905
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 71921913
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1,2-oxazol-3-yl)methanone
CID 71921917
(5S)-5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]piperidin-2-one
CID 124725710
[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 96537687
[5-(aminomethyl)furan-2-yl]-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
CID 97325252
N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 96537682
1-cyclopropyl-3-[2-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]urea
CID 97053886

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone?
The IUPAC name of (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone (CID 71921912) is (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone.
What is the SMILES notation for (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone?
The canonical SMILES for (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone is CCC1CN(C)c2ccccc2CN1C(=O)C1CN(C)CCO1.
What is the InChIKey of (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone?
The InChIKey is BOEHDHPPXUULKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-15-12-20(3)16-8-6-5-7-14(16)11-21(15)18(22)17-13-19(2)9-10-23-17/h5-8,15,17H,4,9-13H2,1-3H3.
What are the key properties of (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone?
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone has a molecular weight of 317.43 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(4-methylmorpholin-2-yl)methanone is sourced from PubChem (CID 71921912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).