1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

C25H43N5O — CID 111497905

IUPAC1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C25H43N5O/c1-6-26-24(28-21(3)22-18-20(2)10-11-23(22)31-5)27-19-25(12-16-29(4)17-13-25)30-14-8-7-9-15-30/h10-11,18,21H,6-9,12-17,19H2,1-5H3,(H2,26,27,28)
InChIKeyDSRLZVHYOXRJSD-UHFFFAOYSA-N
MW429.65 g/mol
LogP3.57
Rot. Bonds7

About 1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (PubChem CID 111497905) has the molecular formula C25H43N5O and a molecular weight of 429.65 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
PubChem CID111497905
Molecular FormulaC25H43N5O
Molecular Weight429.65 g/mol
Exact Mass429.35
IUPAC Name1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C25H43N5O/c1-6-26-24(28-21(3)22-18-20(2)10-11-23(22)31-5)27-19-25(12-16-29(4)17-13-25)30-14-8-7-9-15-30/h10-11,18,21H,6-9,12-17,19H2,1-5H3,(H2,26,27,28)
InChIKeyDSRLZVHYOXRJSD-UHFFFAOYSA-N
XLogP3.57
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 53.57
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-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111988670
1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 75371872
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386362
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497360
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497423
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386334
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497797
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111821084
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111386329
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111989470
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111988530

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (CID 111497905) is 1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC(C)c1cc(C)ccc1OC.
What is the InChIKey of 1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The InChIKey is DSRLZVHYOXRJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O/c1-6-26-24(28-21(3)22-18-20(2)10-11-23(22)31-5)27-19-25(12-16-29(4)17-13-25)30-14-8-7-9-15-30/h10-11,18,21H,6-9,12-17,19H2,1-5H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine has a molecular weight of 429.65 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111497905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).