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

C21H24N6O3 — CID 169143762

IUPAC3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide
SMILESCC(=O)N1CCC(Oc2cccc(-c3onc4ccc(/C(=N/N)NN)cc34)c2)CC1
InChIInChI=1S/C21H24N6O3/c1-13(28)27-9-7-16(8-10-27)29-17-4-2-3-14(11-17)20-18-12-15(21(24-22)25-23)5-6-19(18)26-30-20/h2-6,11-12,16H,7-10,22-23H2,1H3,(H,24,25)
InChIKeyZIDOLACWOSDTSO-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.97
Rot. Bonds4

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

3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide (PubChem CID 169143762) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide.

Molecular Properties

Compound Name3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide
PubChem CID169143762
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide
SMILESCC(=O)N1CCC(Oc2cccc(-c3onc4ccc(/C(=N/N)NN)cc34)c2)CC1
InChIInChI=1S/C21H24N6O3/c1-13(28)27-9-7-16(8-10-27)29-17-4-2-3-14(11-17)20-18-12-15(21(24-22)25-23)5-6-19(18)26-30-20/h2-6,11-12,16H,7-10,22-23H2,1H3,(H,24,25)
InChIKeyZIDOLACWOSDTSO-UHFFFAOYSA-N
XLogP1.97
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
CID 169143904
N,N'-diamino-3-[3-[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]phenyl]-2,1-benzoxazole-5-carboximidamide;molecular hydrogen
CID 169143894
N,N'-diamino-3-(4-phenylphenyl)-2,1-benzoxazole-5-carboximidamide
CID 169143791
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
(3-methylsulfonylpyrrolidin-1-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 90586999
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
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
3-(1-methoxycarbonylpiperidin-4-yl)oxybenzoic acid
CID 118929960
3-phenyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]-2,1-benzoxazole-5-carboxamide
CID 55849250
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide?
The IUPAC name of 3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide (CID 169143762) is 3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide.
What is the SMILES notation for 3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide?
The canonical SMILES for 3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide is CC(=O)N1CCC(Oc2cccc(-c3onc4ccc(/C(=N/N)NN)cc34)c2)CC1.
What is the InChIKey of 3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide?
The InChIKey is ZIDOLACWOSDTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-13(28)27-9-7-16(8-10-27)29-17-4-2-3-14(11-17)20-18-12-15(21(24-22)25-23)5-6-19(18)26-30-20/h2-6,11-12,16H,7-10,22-23H2,1H3,(H,24,25).
What are the key properties of 3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide?
3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide has a molecular weight of 408.46 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide is sourced from PubChem (CID 169143762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).