N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine

C22H26N4O5 — CID 46882579

IUPACN-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1OC
InChIInChI=1S/C22H26N4O5/c1-3-30-21-12-15(4-6-20(21)29-2)14-25-10-8-16(9-11-25)23-22-24-18-13-17(26(27)28)5-7-19(18)31-22/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,23,24)
InChIKeyVJSJPWFDQKGSJE-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.22
Rot. Bonds8

About N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine

N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 46882579) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
PubChem CID46882579
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1OC
InChIInChI=1S/C22H26N4O5/c1-3-30-21-12-15(4-6-20(21)29-2)14-25-10-8-16(9-11-25)23-22-24-18-13-17(26(27)28)5-7-19(18)31-22/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,23,24)
InChIKeyVJSJPWFDQKGSJE-UHFFFAOYSA-N
XLogP4.22
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68698730
2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 68703011
[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912330
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
CID 68700261
N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79881748
N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4279477
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
CID 69250718
N-cyclohexyl-5-(3,4-diethoxyphenyl)-1,3-benzoxazol-2-amine
CID 68656484
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine (CID 46882579) is N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1OC.
What is the InChIKey of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is VJSJPWFDQKGSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-3-30-21-12-15(4-6-20(21)29-2)14-25-10-8-16(9-11-25)23-22-24-18-13-17(26(27)28)5-7-19(18)31-22/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,23,24).
What are the key properties of N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine?
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine has a molecular weight of 426.47 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 46882579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).