2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone

C16H21N7O3 — CID 5455168

IUPAC2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone
SMILESCOc1cccc(/C=N\n2nnnc2N)c1OCC(=O)N1CCCCC1
InChIInChI=1S/C16H21N7O3/c1-25-13-7-5-6-12(10-18-23-16(17)19-20-21-23)15(13)26-11-14(24)22-8-3-2-4-9-22/h5-7,10H,2-4,8-9,11H2,1H3,(H2,17,19,21)/b18-10-
InChIKeyBHGNSUNFNVGRBX-ZDLGFXPLSA-N
MW359.39 g/mol
LogP0.54
Rot. Bonds6

About 2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone

2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone (PubChem CID 5455168) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone
PubChem CID5455168
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone
SMILESCOc1cccc(/C=N\n2nnnc2N)c1OCC(=O)N1CCCCC1
InChIInChI=1S/C16H21N7O3/c1-25-13-7-5-6-12(10-18-23-16(17)19-20-21-23)15(13)26-11-14(24)22-8-3-2-4-9-22/h5-7,10H,2-4,8-9,11H2,1H3,(H2,17,19,21)/b18-10-
InChIKeyBHGNSUNFNVGRBX-ZDLGFXPLSA-N
XLogP0.54
TPSA120.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 5426901
1-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]tetrazol-5-amine
CID 1227621
2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 6858847
1-(naphthalen-1-ylmethylideneamino)tetrazol-5-amine
CID 3517889
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3472296
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2371643
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 97179232
2-[2-(2-aminoethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 60905328
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone (CID 5455168) is 2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone is COc1cccc(/C=N\n2nnnc2N)c1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone?
The InChIKey is BHGNSUNFNVGRBX-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-25-13-7-5-6-12(10-18-23-16(17)19-20-21-23)15(13)26-11-14(24)22-8-3-2-4-9-22/h5-7,10H,2-4,8-9,11H2,1H3,(H2,17,19,21)/b18-10-.
What are the key properties of 2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone?
2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone has a molecular weight of 359.39 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 5455168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).