N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide

C20H23N5O2 — CID 169143904

IUPACN'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide
SMILESCN1CCC(Oc2cccc(-c3onc4ccc(/C(N)=N/N)cc34)c2)CC1
InChIInChI=1S/C20H23N5O2/c1-25-9-7-15(8-10-25)26-16-4-2-3-13(11-16)19-17-12-14(20(21)23-22)5-6-18(17)24-27-19/h2-6,11-12,15H,7-10,22H2,1H3,(H2,21,23)
InChIKeyHREWPLMIWUTREG-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.55
Rot. Bonds4

About N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide

N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide (PubChem CID 169143904) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide.

Molecular Properties

Compound NameN'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide
PubChem CID169143904
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC NameN'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide
SMILESCN1CCC(Oc2cccc(-c3onc4ccc(/C(N)=N/N)cc34)c2)CC1
InChIInChI=1S/C20H23N5O2/c1-25-9-7-15(8-10-25)26-16-4-2-3-13(11-16)19-17-12-14(20(21)23-22)5-6-18(17)24-27-19/h2-6,11-12,15H,7-10,22H2,1H3,(H2,21,23)
InChIKeyHREWPLMIWUTREG-UHFFFAOYSA-N
XLogP2.55
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide
CID 169143762
N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide
CID 176700036
N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide
CID 176700094
N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine
CID 176700130
3-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
CID 117045727
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 55653019
N-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]aniline
CID 166814764
2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide
CID 176700119
1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 176699984
4-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]-1-methylpiperidine
CID 82245812
N-[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]adamantane-1-carboxamide
CID 118063091
N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen
CID 169143894

Frequently Asked Questions

What is the IUPAC name of N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide?
The IUPAC name of N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide (CID 169143904) is N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide.
What is the SMILES notation for N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide?
The canonical SMILES for N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide is CN1CCC(Oc2cccc(-c3onc4ccc(/C(N)=N/N)cc34)c2)CC1.
What is the InChIKey of N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide?
The InChIKey is HREWPLMIWUTREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-25-9-7-15(8-10-25)26-16-4-2-3-13(11-16)19-17-12-14(20(21)23-22)5-6-18(17)24-27-19/h2-6,11-12,15H,7-10,22H2,1H3,(H2,21,23).
What are the key properties of N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide?
N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide has a molecular weight of 365.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide is sourced from PubChem (CID 169143904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).