5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid

C17H26N2O2 — CID 99820445

IUPAC5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid
SMILESCC[C@@H]1CN(C)c2ccccc2CN1CCCCC(=O)O
InChIInChI=1S/C17H26N2O2/c1-3-15-13-18(2)16-9-5-4-8-14(16)12-19(15)11-7-6-10-17(20)21/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyBLJCWBZYHKENOL-OAHLLOKOSA-N
MW290.41 g/mol
LogP2.97
Rot. Bonds6

About 5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid

5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid (PubChem CID 99820445) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid
PubChem CID99820445
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid
SMILESCC[C@@H]1CN(C)c2ccccc2CN1CCCCC(=O)O
InChIInChI=1S/C17H26N2O2/c1-3-15-13-18(2)16-9-5-4-8-14(16)12-19(15)11-7-6-10-17(20)21/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyBLJCWBZYHKENOL-OAHLLOKOSA-N
XLogP2.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)acetonitrile
CID 71921549
2-[(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methyl]-5-hydroxypyran-4-one
CID 71921550
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
8-[(1R)-1-hydroxy-1,3-dihydroisoindol-2-yl]octanoic acid
CID 58665157
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(oxolan-2-yl)methanone
CID 71972375
[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 96537687
4-(1,3-benzothiazol-2-yl)-1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]butan-1-one
CID 96537684
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1,2-oxazol-3-yl)methanone
CID 71921917
(5R)-5-(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)pyrrolidin-2-one
CID 71921911
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 71921913
N-[2-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 96537682
1-[(3S)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one
CID 97027113

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid?
The IUPAC name of 5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid (CID 99820445) is 5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid is CC[C@@H]1CN(C)c2ccccc2CN1CCCCC(=O)O.
What is the InChIKey of 5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid?
The InChIKey is BLJCWBZYHKENOL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-15-13-18(2)16-9-5-4-8-14(16)12-19(15)11-7-6-10-17(20)21/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of 5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid?
5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]pentanoic acid is sourced from PubChem (CID 99820445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).