5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one

C15H21N3O2 — CID 98033822

IUPAC5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CCN3CCCNCC3)cc21
InChIInChI=1S/C15H21N3O2/c1-17-13-11-12(3-4-14(13)20-15(17)19)5-9-18-8-2-6-16-7-10-18/h3-4,11,16H,2,5-10H2,1H3
InChIKeyPPVJTFHSOZMJDU-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.97
Rot. Bonds3

About 5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one

5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 98033822) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID98033822
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CCN3CCCNCC3)cc21
InChIInChI=1S/C15H21N3O2/c1-17-13-11-12(3-4-14(13)20-15(17)19)5-9-18-8-2-6-16-7-10-18/h3-4,11,16H,2,5-10H2,1H3
InChIKeyPPVJTFHSOZMJDU-UHFFFAOYSA-N
XLogP0.97
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-5-(2-piperazin-1-ylethyl)benzimidazol-2-one
CID 96680180
3-methyl-5-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 116925717
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
CID 82500375
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one
CID 82498141
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110683403
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
1-methyl-6-(2-piperazin-1-ylethyl)benzimidazole
CID 117363225

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one (CID 98033822) is 5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(CCN3CCCNCC3)cc21.
What is the InChIKey of 5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is PPVJTFHSOZMJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-17-13-11-12(3-4-14(13)20-15(17)19)5-9-18-8-2-6-16-7-10-18/h3-4,11,16H,2,5-10H2,1H3.
What are the key properties of 5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one?
5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 275.35 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 98033822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).