7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C14H22N2O2 — CID 83002643

IUPAC7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCCCC1CNc2cc(OC)c(OC)cc2NC1
InChIInChI=1S/C14H22N2O2/c1-4-5-10-8-15-11-6-13(17-2)14(18-3)7-12(11)16-9-10/h6-7,10,15-16H,4-5,8-9H2,1-3H3
InChIKeyNYFSBBOZRAKTAQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.96
Rot. Bonds4

About 7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 83002643) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID83002643
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCCCC1CNc2cc(OC)c(OC)cc2NC1
InChIInChI=1S/C14H22N2O2/c1-4-5-10-8-15-11-6-13(17-2)14(18-3)7-12(11)16-9-10/h6-7,10,15-16H,4-5,8-9H2,1-3H3
InChIKeyNYFSBBOZRAKTAQ-UHFFFAOYSA-N
XLogP2.96
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinoxaline
CID 79014891
3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 107475377
2-(5,6-dimethoxy-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylethanamine
CID 166138549
5,7-difluoro-3-propyl-1,2,3,4-tetrahydroquinoline
CID 63386189
6,7-dimethoxy-N,N-dimethyl-1,2,3,4-tetrahydroquinolin-3-amine
CID 10014349
6,7-dimethoxy-2-propan-2-yl-1,2,3,4-tetrahydroquinoxaline
CID 83008630
6-methoxy-8-methyl-3-propyl-1,2,3,4-tetrahydroquinoline
CID 63386153
7,8-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 79014767
(3R)-5-methoxy-3-propyl-2,3-dihydro-1H-indole
CID 124549466
(3R)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline-3-carboxylic acid;hydrochloride
CID 44665977
(3R,4R)-3-(aminomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinolin-4-ol
CID 99981473
2-(5,6-dimethoxy-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylethanamine;ethene;molecular hydrogen
CID 169244307

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 83002643) is 7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is CCCC1CNc2cc(OC)c(OC)cc2NC1.
What is the InChIKey of 7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is NYFSBBOZRAKTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-5-10-8-15-11-6-13(17-2)14(18-3)7-12(11)16-9-10/h6-7,10,15-16H,4-5,8-9H2,1-3H3.
What are the key properties of 7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 250.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 83002643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).