2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine

C15H22N4O — CID 79890198

IUPAC2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
SMILESCCN1CCC(CNc2nc3cc(N)ccc3o2)CC1
InChIInChI=1S/C15H22N4O/c1-2-19-7-5-11(6-8-19)10-17-15-18-13-9-12(16)3-4-14(13)20-15/h3-4,9,11H,2,5-8,10,16H2,1H3,(H,17,18)
InChIKeyMKCZPIZGEFGSGW-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.55
Rot. Bonds4

About 2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine

2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 79890198) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
PubChem CID79890198
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
SMILESCCN1CCC(CNc2nc3cc(N)ccc3o2)CC1
InChIInChI=1S/C15H22N4O/c1-2-19-7-5-11(6-8-19)10-17-15-18-13-9-12(16)3-4-14(13)20-15/h3-4,9,11H,2,5-8,10,16H2,1H3,(H,17,18)
InChIKeyMKCZPIZGEFGSGW-UHFFFAOYSA-N
XLogP2.55
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine (CID 79890198) is 2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine is CCN1CCC(CNc2nc3cc(N)ccc3o2)CC1.
What is the InChIKey of 2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is MKCZPIZGEFGSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-2-19-7-5-11(6-8-19)10-17-15-18-13-9-12(16)3-4-14(13)20-15/h3-4,9,11H,2,5-8,10,16H2,1H3,(H,17,18).
What are the key properties of 2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine?
2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 274.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).