N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine

C14H18N4O3 — CID 79883777

IUPACN-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine
SMILESCCN1CCC(Nc2nc3c([N+](=O)[O-])cccc3o2)CC1
InChIInChI=1S/C14H18N4O3/c1-2-17-8-6-10(7-9-17)15-14-16-13-11(18(19)20)4-3-5-12(13)21-14/h3-5,10H,2,6-9H2,1H3,(H,15,16)
InChIKeyUHVMDTZJXABMDE-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.63
Rot. Bonds4

About N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine

N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79883777) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79883777
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine
SMILESCCN1CCC(Nc2nc3c([N+](=O)[O-])cccc3o2)CC1
InChIInChI=1S/C14H18N4O3/c1-2-17-8-6-10(7-9-17)15-14-16-13-11(18(19)20)4-3-5-12(13)21-14/h3-5,10H,2,6-9H2,1H3,(H,15,16)
InChIKeyUHVMDTZJXABMDE-UHFFFAOYSA-N
XLogP2.63
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138
N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883355
N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79882624
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881994
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 114695633
3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
CID 79883582
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 83018232
1-ethyl-N-[1-(2-nitrophenyl)ethyl]piperidin-4-amine
CID 61039638

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine (CID 79883777) is N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine is CCN1CCC(Nc2nc3c([N+](=O)[O-])cccc3o2)CC1.
What is the InChIKey of N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is UHVMDTZJXABMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-2-17-8-6-10(7-9-17)15-14-16-13-11(18(19)20)4-3-5-12(13)21-14/h3-5,10H,2,6-9H2,1H3,(H,15,16).
What are the key properties of N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine?
N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 290.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79883777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).