2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol

C21H28N4O2 — CID 143703793

IUPAC2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol
SMILES[H]/N=C/c1cc(NC2CCCN(Cc3cccc(OCCO)c3)C2)ccc1N
InChIInChI=1S/C21H28N4O2/c22-13-17-12-18(6-7-21(17)23)24-19-4-2-8-25(15-19)14-16-3-1-5-20(11-16)27-10-9-26/h1,3,5-7,11-13,19,22,24,26H,2,4,8-10,14-15,23H2/b22-13+
InChIKeyFPNHKTCTCIKUPE-LPYMAVHISA-N
MW368.48 g/mol
LogP2.71
Rot. Bonds8

About 2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol

2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol (PubChem CID 143703793) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol
PubChem CID143703793
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol
SMILES[H]/N=C/c1cc(NC2CCCN(Cc3cccc(OCCO)c3)C2)ccc1N
InChIInChI=1S/C21H28N4O2/c22-13-17-12-18(6-7-21(17)23)24-19-4-2-8-25(15-19)14-16-3-1-5-20(11-16)27-10-9-26/h1,3,5-7,11-13,19,22,24,26H,2,4,8-10,14-15,23H2/b22-13+
InChIKeyFPNHKTCTCIKUPE-LPYMAVHISA-N
XLogP2.71
TPSA94.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine
CID 143703801
N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide
CID 143703753
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42095187
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
2-[3-[[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methyl]phenoxy]ethanol
CID 45249761
2-[4-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 25009893
N-[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25035195
2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 42213563
1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
CID 25381608
[1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 45225604
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467
2-[1-cyclohexyl-4-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45233355

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol (CID 143703793) is 2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol is [H]/N=C/c1cc(NC2CCCN(Cc3cccc(OCCO)c3)C2)ccc1N.
What is the InChIKey of 2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol?
The InChIKey is FPNHKTCTCIKUPE-LPYMAVHISA-N. The full InChI is InChI=1S/C21H28N4O2/c22-13-17-12-18(6-7-21(17)23)24-19-4-2-8-25(15-19)14-16-3-1-5-20(11-16)27-10-9-26/h1,3,5-7,11-13,19,22,24,26H,2,4,8-10,14-15,23H2/b22-13+.
What are the key properties of 2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol?
2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol has a molecular weight of 368.48 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 143703793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).