1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C17H32IN5 — CID 110978732

IUPAC1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)NCCC(C)C.I
InChIInChI=1S/C17H31N5.HI/c1-4-18-17(22-14-10-15(2)3)21-13-8-7-12-20-16-9-5-6-11-19-16;/h5-6,9,11,15H,4,7-8,10,12-14H2,1-3H3,(H,19,20)(H2,18,21,22);1H
InChIKeyPOZKOPGKYDFXRM-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.49
Rot. Bonds10

About 1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 110978732) has the molecular formula C17H32IN5 and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
PubChem CID110978732
Molecular FormulaC17H32IN5
Molecular Weight433.38 g/mol
Exact Mass433.17
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)NCCC(C)C.I
InChIInChI=1S/C17H31N5.HI/c1-4-18-17(22-14-10-15(2)3)21-13-8-7-12-20-16-9-5-6-11-19-16;/h5-6,9,11,15H,4,7-8,10,12-14H2,1-3H3,(H,19,20)(H2,18,21,22);1H
InChIKeyPOZKOPGKYDFXRM-UHFFFAOYSA-N
XLogP3.49
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.49
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110966441
N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942058
2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111943538
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111208311
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111712384
1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111189328
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111278139
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111369988
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111957548
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703538
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109494320

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 110978732) is 1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCNc1ccccn1)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The InChIKey is POZKOPGKYDFXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5.HI/c1-4-18-17(22-14-10-15(2)3)21-13-8-7-12-20-16-9-5-6-11-19-16;/h5-6,9,11,15H,4,7-8,10,12-14H2,1-3H3,(H,19,20)(H2,18,21,22);1H.
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110978732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).