2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine

C19H27N5O — CID 88595809

IUPAC2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine
SMILESCN(C/C=C\COc1cccc(CN2CCCCC2)c1)/C(N)=N/C#N
InChIInChI=1S/C19H27N5O/c1-23(19(21)22-16-20)10-5-6-13-25-18-9-7-8-17(14-18)15-24-11-3-2-4-12-24/h5-9,14H,2-4,10-13,15H2,1H3,(H2,21,22)/b6-5-
InChIKeyMYPORPXBYAUDSF-WAYWQWQTSA-N
MW341.46 g/mol
LogP2.34
Rot. Bonds7

About 2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine

2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine (PubChem CID 88595809) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine.

Molecular Properties

Compound Name2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine
PubChem CID88595809
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine
SMILESCN(C/C=C\COc1cccc(CN2CCCCC2)c1)/C(N)=N/C#N
InChIInChI=1S/C19H27N5O/c1-23(19(21)22-16-20)10-5-6-13-25-18-9-7-8-17(14-18)15-24-11-3-2-4-12-24/h5-9,14H,2-4,10-13,15H2,1H3,(H2,21,22)/b6-5-
InChIKeyMYPORPXBYAUDSF-WAYWQWQTSA-N
XLogP2.34
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 143915546
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
1-[(E)-4-(3-methoxyphenoxy)but-2-enyl]piperidine
CID 27241782
[methyl-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylcarbamothioyl]amino]urea
CID 57040317
1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 12774390
N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide
CID 67801503
[3-(piperidin-1-ylmethyl)phenyl] N,N-diethylcarbamate
CID 10924256
1-benzylpiperidine;methanamine;N-methyl-3-phenylmethoxyaniline
CID 145071102
3-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 88598634
3-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 173386714
(2S)-3-[3-(piperidin-1-ylmethyl)phenoxy]propane-1,2-diol
CID 70943120
[3-[3-(piperidin-1-ylmethyl)phenoxy]phenyl]methanol
CID 68777108

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine?
The IUPAC name of 2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine (CID 88595809) is 2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine.
What is the SMILES notation for 2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine?
The canonical SMILES for 2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine is CN(C/C=C\COc1cccc(CN2CCCCC2)c1)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine?
The InChIKey is MYPORPXBYAUDSF-WAYWQWQTSA-N. The full InChI is InChI=1S/C19H27N5O/c1-23(19(21)22-16-20)10-5-6-13-25-18-9-7-8-17(14-18)15-24-11-3-2-4-12-24/h5-9,14H,2-4,10-13,15H2,1H3,(H2,21,22)/b6-5-.
What are the key properties of 2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine?
2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-methyl-1-[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]guanidine is sourced from PubChem (CID 88595809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).