1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine

C20H29N5 — CID 111899717

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCCNc1ccccn1
InChIInChI=1S/C20H29N5/c1-3-21-20(25-16-18-10-8-9-17(2)15-18)24-14-7-6-13-23-19-11-4-5-12-22-19/h4-5,8-12,15H,3,6-7,13-14,16H2,1-2H3,(H,22,23)(H2,21,24,25)
InChIKeyCICIVNDMNRSJLB-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.34
Rot. Bonds9

About 1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine

1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111899717) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111899717
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCCCNc1ccccn1
InChIInChI=1S/C20H29N5/c1-3-21-20(25-16-18-10-8-9-17(2)15-18)24-14-7-6-13-23-19-11-4-5-12-22-19/h4-5,8-12,15H,3,6-7,13-14,16H2,1-2H3,(H,22,23)(H2,21,24,25)
InChIKeyCICIVNDMNRSJLB-UHFFFAOYSA-N
XLogP3.34
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111249183
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111183852
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378087
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378086
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421314
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111523523
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111957548
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111901375
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111850701
1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111901197
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111899717) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is CCN/C(=N\Cc1cccc(C)c1)NCCCCNc1ccccn1.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is CICIVNDMNRSJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-3-21-20(25-16-18-10-8-9-17(2)15-18)24-14-7-6-13-23-19-11-4-5-12-22-19/h4-5,8-12,15H,3,6-7,13-14,16H2,1-2H3,(H,22,23)(H2,21,24,25).
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 339.49 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111899717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).