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

C20H29N5O — CID 111183852

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCCNc1ccccn1
InChIInChI=1S/C20H29N5O/c1-3-21-20(25-16-17-9-11-18(26-2)12-10-17)24-15-7-6-14-23-19-8-4-5-13-22-19/h4-5,8-13H,3,6-7,14-16H2,1-2H3,(H,22,23)(H2,21,24,25)
InChIKeyHOXQICCAUKEUIK-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.04
Rot. Bonds10

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

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111183852) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111183852
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCCNc1ccccn1
InChIInChI=1S/C20H29N5O/c1-3-21-20(25-16-17-9-11-18(26-2)12-10-17)24-15-7-6-14-23-19-8-4-5-13-22-19/h4-5,8-13H,3,6-7,14-16H2,1-2H3,(H,22,23)(H2,21,24,25)
InChIKeyHOXQICCAUKEUIK-UHFFFAOYSA-N
XLogP3.04
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(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-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
1-ethyl-2-[(3-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111899717
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111957548
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969435
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111523523
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111183852) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NCCCCNc1ccccn1.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is HOXQICCAUKEUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-3-21-20(25-16-17-9-11-18(26-2)12-10-17)24-15-7-6-14-23-19-8-4-5-13-22-19/h4-5,8-13H,3,6-7,14-16H2,1-2H3,(H,22,23)(H2,21,24,25).
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 355.49 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111183852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).