2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C17H32IN5 — CID 111943538

IUPAC2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCNc1ccccn1)NCCCC(C)C.I
InChIInChI=1S/C17H31N5.HI/c1-15(2)9-8-14-22-17(18-3)21-13-7-6-12-20-16-10-4-5-11-19-16;/h4-5,10-11,15H,6-9,12-14H2,1-3H3,(H,19,20)(H2,18,21,22);1H
InChIKeyMHNHXBQXBVRLJR-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.49
Rot. Bonds10

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

2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111943538) has the molecular formula C17H32IN5 and a molecular weight of 433.38 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
PubChem CID111943538
Molecular FormulaC17H32IN5
Molecular Weight433.38 g/mol
Exact Mass433.17
IUPAC Name2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCNc1ccccn1)NCCCC(C)C.I
InChIInChI=1S/C17H31N5.HI/c1-15(2)9-8-14-22-17(18-3)21-13-7-6-12-20-16-10-4-5-11-19-16;/h4-5,10-11,15H,6-9,12-14H2,1-3H3,(H,19,20)(H2,18,21,22);1H
InChIKeyMHNHXBQXBVRLJR-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

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111971480
1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110966440
1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111945806
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111640579
2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111417975
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111882941
1-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110978732
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111369020
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111361943
1-cyano-2-methyl-3-[3-(pyridin-2-ylamino)propyl]guanidine
CID 90667253
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111685032
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111856128

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111943538) is 2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is C/N=C(/NCCCCNc1ccccn1)NCCCC(C)C.I.
What is the InChIKey of 2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The InChIKey is MHNHXBQXBVRLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5.HI/c1-15(2)9-8-14-22-17(18-3)21-13-7-6-12-20-16-10-4-5-11-19-16;/h4-5,10-11,15H,6-9,12-14H2,1-3H3,(H,19,20)(H2,18,21,22);1H.
What are the key properties of 2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
2-methyl-1-(4-methylpentyl)-3-[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 2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111943538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).