1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H30N2O — CID 106458901

IUPAC1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(CCOCC(C)C)c2ccccc2CN1
InChIInChI=1S/C18H30N2O/c1-4-7-17-13-20(10-11-21-14-15(2)3)18-9-6-5-8-16(18)12-19-17/h5-6,8-9,15,17,19H,4,7,10-14H2,1-3H3
InChIKeyUBPOSBQGQMOFKP-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.44
Rot. Bonds7

About 1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 106458901) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID106458901
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CN(CCOCC(C)C)c2ccccc2CN1
InChIInChI=1S/C18H30N2O/c1-4-7-17-13-20(10-11-21-14-15(2)3)18-9-6-5-8-16(18)12-19-17/h5-6,8-9,15,17,19H,4,7,10-14H2,1-3H3
InChIKeyUBPOSBQGQMOFKP-UHFFFAOYSA-N
XLogP3.44
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907101
3-methyl-1-[2-(2-methylpropoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 106458896
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-(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-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107888758
3-propyl-1-(pyridin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907109
1-(3,3-dimethylbutyl)-3-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906504
1-(oxolan-2-ylmethyl)-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906514
1-[2-(2-methoxyethoxy)ethyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907092
1-[(3-bromothiophen-2-yl)methyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 106458901) is 1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCC1CN(CCOCC(C)C)c2ccccc2CN1.
What is the InChIKey of 1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is UBPOSBQGQMOFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-4-7-17-13-20(10-11-21-14-15(2)3)18-9-6-5-8-16(18)12-19-17/h5-6,8-9,15,17,19H,4,7,10-14H2,1-3H3.
What are the key properties of 1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 290.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)ethyl]-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 106458901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).