2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one

C17H26N2O — CID 6625214

IUPAC2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one
SMILESCCCC(CCC)C(=O)N1CCNc2ccccc2C1
InChIInChI=1S/C17H26N2O/c1-3-7-14(8-4-2)17(20)19-12-11-18-16-10-6-5-9-15(16)13-19/h5-6,9-10,14,18H,3-4,7-8,11-13H2,1-2H3
InChIKeyHRELTNUWQVOAQA-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.66
Rot. Bonds5

About 2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one

2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one (PubChem CID 6625214) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one.

Molecular Properties

Compound Name2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one
PubChem CID6625214
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one
SMILESCCCC(CCC)C(=O)N1CCNc2ccccc2C1
InChIInChI=1S/C17H26N2O/c1-3-7-14(8-4-2)17(20)19-12-11-18-16-10-6-5-9-15(16)13-19/h5-6,9-10,14,18H,3-4,7-8,11-13H2,1-2H3
InChIKeyHRELTNUWQVOAQA-UHFFFAOYSA-N
XLogP3.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one?
The IUPAC name of 2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one (CID 6625214) is 2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one.
What is the SMILES notation for 2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one?
The canonical SMILES for 2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one is CCCC(CCC)C(=O)N1CCNc2ccccc2C1.
What is the InChIKey of 2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one?
The InChIKey is HRELTNUWQVOAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-3-7-14(8-4-2)17(20)19-12-11-18-16-10-6-5-9-15(16)13-19/h5-6,9-10,14,18H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one?
2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)pentan-1-one is sourced from PubChem (CID 6625214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).