1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

C22H31N5O — CID 111181331

IUPAC1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C22H31N5O/c1-3-23-22(25-16-18-7-9-20(28-2)10-8-18)26-17-19-11-12-24-21(15-19)27-13-5-4-6-14-27/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H2,23,25,26)
InChIKeyTYWFOBHYEUNHLG-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.34
Rot. Bonds7

About 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111181331) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111181331
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C22H31N5O/c1-3-23-22(25-16-18-7-9-20(28-2)10-8-18)26-17-19-11-12-24-21(15-19)27-13-5-4-6-14-27/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H2,23,25,26)
InChIKeyTYWFOBHYEUNHLG-UHFFFAOYSA-N
XLogP3.34
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111182107
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762016
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111607005
1-ethyl-3-(2-methoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110942557
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 111998711
1-ethyl-3-(2-methoxyethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110942566
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111999411
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111899679
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394603
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111176791

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111181331) is 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCCCC2)c1)NCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is TYWFOBHYEUNHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-3-23-22(25-16-18-7-9-20(28-2)10-8-18)26-17-19-11-12-24-21(15-19)27-13-5-4-6-14-27/h7-12,15H,3-6,13-14,16-17H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 381.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111181331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).