6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one

C14H20N4O3 — CID 107213926

IUPAC6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CCCN(CCO)CC1
InChIInChI=1S/C14H20N4O3/c15-10-8-13-11(16-14(20)21-13)9-12(10)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7,15H2,(H,16,20)
InChIKeyKMMJRRWSEKEUHI-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.21
Rot. Bonds3

About 6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one

6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 107213926) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID107213926
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1N1CCCN(CCO)CC1
InChIInChI=1S/C14H20N4O3/c15-10-8-13-11(16-14(20)21-13)9-12(10)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7,15H2,(H,16,20)
InChIKeyKMMJRRWSEKEUHI-UHFFFAOYSA-N
XLogP0.21
TPSA98.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one (CID 107213926) is 6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1N1CCCN(CCO)CC1.
What is the InChIKey of 6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KMMJRRWSEKEUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c15-10-8-13-11(16-14(20)21-13)9-12(10)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7,15H2,(H,16,20).
What are the key properties of 6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one?
6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 292.34 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 107213926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).