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

C17H28N2 — CID 107888758

IUPAC1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(C(C)CCC)c2ccccc2CN1
InChIInChI=1S/C17H28N2/c1-4-8-14(3)19-13-16(9-5-2)18-12-15-10-6-7-11-17(15)19/h6-7,10-11,14,16,18H,4-5,8-9,12-13H2,1-3H3
InChIKeyQNNLVICPUPMKKX-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.95
Rot. Bonds5

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

1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 107888758) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID107888758
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(C(C)CCC)c2ccccc2CN1
InChIInChI=1S/C17H28N2/c1-4-8-14(3)19-13-16(9-5-2)18-12-15-10-6-7-11-17(15)19/h6-7,10-11,14,16,18H,4-5,8-9,12-13H2,1-3H3
InChIKeyQNNLVICPUPMKKX-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107888762
1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907101
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
1-(2-cyclopropylethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907406
1-hexyl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907717
1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106458901
3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine
CID 107888760
3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907109
1-(3-methylsulfonylpropyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907103
3-propyl-1-(2-thiophen-2-ylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907403
1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906514

Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 107888758) is 1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCC1CN(C(C)CCC)c2ccccc2CN1.
What is the InChIKey of 1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is QNNLVICPUPMKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-4-8-14(3)19-13-16(9-5-2)18-12-15-10-6-7-11-17(15)19/h6-7,10-11,14,16,18H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 260.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 107888758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).