3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H30N2 — CID 79906826

IUPAC3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)(C)C1CN(CC2CCCC2)c2ccccc2CN1
InChIInChI=1S/C19H30N2/c1-19(2,3)18-14-21(13-15-8-4-5-9-15)17-11-7-6-10-16(17)12-20-18/h6-7,10-11,15,18,20H,4-5,8-9,12-14H2,1-3H3
InChIKeyWEDJQERPJBOBCR-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.20
Rot. Bonds2

About 3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79906826) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79906826
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)(C)C1CN(CC2CCCC2)c2ccccc2CN1
InChIInChI=1S/C19H30N2/c1-19(2,3)18-14-21(13-15-8-4-5-9-15)17-11-7-6-10-16(17)12-20-18/h6-7,10-11,15,18,20H,4-5,8-9,12-14H2,1-3H3
InChIKeyWEDJQERPJBOBCR-UHFFFAOYSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79910140
1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906500
1-(cyclopentylmethyl)-3,4-dihydro-2H-quinoline
CID 82078705
1-(cyclohexylmethyl)-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909670
1-(2-cyclopropylethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907406
3-methyl-1-(piperidin-3-ylmethyl)-3,4-dihydro-2H-quinoline
CID 63524793
3-butan-2-yl-1-(oxolan-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79909359
3-tert-butyl-1,2,3,4-tetrahydroisoquinoline
CID 10487896
1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906514
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600
[1-(cyclopentylmethyl)-2,3-dihydroindol-2-yl]methanamine
CID 115106249
3-methoxy-1-(piperidin-4-ylmethyl)-3,4-dihydro-2H-quinoline;hydrochloride
CID 120849365

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79906826) is 3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC(C)(C)C1CN(CC2CCCC2)c2ccccc2CN1.
What is the InChIKey of 3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is WEDJQERPJBOBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-19(2,3)18-14-21(13-15-8-4-5-9-15)17-11-7-6-10-16(17)12-20-18/h6-7,10-11,15,18,20H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 286.46 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79906826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).