3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C16H26N2 — CID 107888762

IUPAC3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC(C)N1CC(CC)NCc2ccccc21
InChIInChI=1S/C16H26N2/c1-4-8-13(3)18-12-15(5-2)17-11-14-9-6-7-10-16(14)18/h6-7,9-10,13,15,17H,4-5,8,11-12H2,1-3H3
InChIKeyRUFINKHRKCESKM-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.56
Rot. Bonds4

About 3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 107888762) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID107888762
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC(C)N1CC(CC)NCc2ccccc21
InChIInChI=1S/C16H26N2/c1-4-8-13(3)18-12-15(5-2)17-11-14-9-6-7-10-16(14)18/h6-7,9-10,13,15,17H,4-5,8,11-12H2,1-3H3
InChIKeyRUFINKHRKCESKM-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107888758
3-ethyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908305
1-(4-methoxybutan-2-yl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 116500032
3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine
CID 107888760
1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907101
1-[(4-bromophenyl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908034
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908301
1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106458901
1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907717
1-(2-cyclopropylethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907406
1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909667
(3R)-3-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 59084899

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 107888762) is 3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCC(C)N1CC(CC)NCc2ccccc21.
What is the InChIKey of 3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is RUFINKHRKCESKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-8-13(3)18-12-15(5-2)17-11-14-9-6-7-10-16(14)18/h6-7,9-10,13,15,17H,4-5,8,11-12H2,1-3H3.
What are the key properties of 3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 246.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 107888762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).