3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H25N3 — CID 82245846

IUPAC3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(CCN2CCCC2)c2ccccc2CN1
InChIInChI=1S/C16H25N3/c1-14-13-19(11-10-18-8-4-5-9-18)16-7-3-2-6-15(16)12-17-14/h2-3,6-7,14,17H,4-5,8-13H2,1H3
InChIKeyDGEDKZDEVHLHLO-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.08
Rot. Bonds3

About 3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82245846) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82245846
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(CCN2CCCC2)c2ccccc2CN1
InChIInChI=1S/C16H25N3/c1-14-13-19(11-10-18-8-4-5-9-18)16-7-3-2-6-15(16)12-17-14/h2-3,6-7,14,17H,4-5,8-13H2,1H3
InChIKeyDGEDKZDEVHLHLO-UHFFFAOYSA-N
XLogP2.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylsulfonylethyl)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106733427
1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907092
1-(azetidin-1-yl)-2-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107389144
3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106458896
3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908559
1-[(4-chlorophenyl)methyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79015066
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909367
3-methyl-1-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907091
3-methyl-1-(2-phenylprop-2-enyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107389432
4-[2-(3,9-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]morpholine
CID 82250615
3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907395
3-methyl-1-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82245847

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82245846) is 3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1CN(CCN2CCCC2)c2ccccc2CN1.
What is the InChIKey of 3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is DGEDKZDEVHLHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-14-13-19(11-10-18-8-4-5-9-18)16-7-3-2-6-15(16)12-17-14/h2-3,6-7,14,17H,4-5,8-13H2,1H3.
What are the key properties of 3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 259.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82245846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).