3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H23N3 — CID 79907109

IUPAC3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(Cc2ccncc2)c2ccccc2CN1
InChIInChI=1S/C18H23N3/c1-2-5-17-14-21(13-15-8-10-19-11-9-15)18-7-4-3-6-16(18)12-20-17/h3-4,6-11,17,20H,2,5,12-14H2,1H3
InChIKeyODNLYZJNVAGJFI-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.36
Rot. Bonds4

About 3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79907109) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79907109
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(Cc2ccncc2)c2ccccc2CN1
InChIInChI=1S/C18H23N3/c1-2-5-17-14-21(13-15-8-10-19-11-9-15)18-7-4-3-6-16(18)12-20-17/h3-4,6-11,17,20H,2,5,12-14H2,1H3
InChIKeyODNLYZJNVAGJFI-UHFFFAOYSA-N
XLogP3.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79907109) is 3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCC1CN(Cc2ccncc2)c2ccccc2CN1.
What is the InChIKey of 3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is ODNLYZJNVAGJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-2-5-17-14-21(13-15-8-10-19-11-9-15)18-7-4-3-6-16(18)12-20-17/h3-4,6-11,17,20H,2,5,12-14H2,1H3.
What are the key properties of 3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 281.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79907109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).