3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H30N2 — CID 79910140

IUPAC3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)C1CN(CC2CCCC2)c2ccccc2CN1
InChIInChI=1S/C19H30N2/c1-3-15(2)18-14-21(13-16-8-4-5-9-16)19-11-7-6-10-17(19)12-20-18/h6-7,10-11,15-16,18,20H,3-5,8-9,12-14H2,1-2H3
InChIKeySASCGFNETJUBMT-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.20
Rot. Bonds4

About 3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79910140) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79910140
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCC(C)C1CN(CC2CCCC2)c2ccccc2CN1
InChIInChI=1S/C19H30N2/c1-3-15(2)18-14-21(13-16-8-4-5-9-16)19-11-7-6-10-17(19)12-20-18/h6-7,10-11,15-16,18,20H,3-5,8-9,12-14H2,1-2H3
InChIKeySASCGFNETJUBMT-UHFFFAOYSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79910140) is 3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCC(C)C1CN(CC2CCCC2)c2ccccc2CN1.
What is the InChIKey of 3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is SASCGFNETJUBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-3-15(2)18-14-21(13-16-8-4-5-9-16)19-11-7-6-10-17(19)12-20-18/h6-7,10-11,15-16,18,20H,3-5,8-9,12-14H2,1-2H3.
What are the key properties of 3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 286.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(cyclopentylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79910140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).