1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one

C17H26N2O — CID 82248077

IUPAC1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one
SMILESCCCCC(=O)N1CCCNCC1Cc1ccccc1
InChIInChI=1S/C17H26N2O/c1-2-3-10-17(20)19-12-7-11-18-14-16(19)13-15-8-5-4-6-9-15/h4-6,8-9,16,18H,2-3,7,10-14H2,1H3
InChIKeyRGVVCHSDYIFFDM-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.61
Rot. Bonds5

About 1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one

1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one (PubChem CID 82248077) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one
PubChem CID82248077
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one
SMILESCCCCC(=O)N1CCCNCC1Cc1ccccc1
InChIInChI=1S/C17H26N2O/c1-2-3-10-17(20)19-12-7-11-18-14-16(19)13-15-8-5-4-6-9-15/h4-6,8-9,16,18H,2-3,7,10-14H2,1H3
InChIKeyRGVVCHSDYIFFDM-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one?
The IUPAC name of 1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one (CID 82248077) is 1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one.
What is the SMILES notation for 1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one?
The canonical SMILES for 1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one is CCCCC(=O)N1CCCNCC1Cc1ccccc1.
What is the InChIKey of 1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one?
The InChIKey is RGVVCHSDYIFFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-2-3-10-17(20)19-12-7-11-18-14-16(19)13-15-8-5-4-6-9-15/h4-6,8-9,16,18H,2-3,7,10-14H2,1H3.
What are the key properties of 1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one?
1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1,4-diazepan-1-yl)pentan-1-one is sourced from PubChem (CID 82248077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).