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

C16H30IN5 — CID 110966441

IUPAC1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)NC(C)(C)C.I
InChIInChI=1S/C16H29N5.HI/c1-5-17-15(21-16(2,3)4)20-13-9-8-12-19-14-10-6-7-11-18-14;/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,18,19)(H2,17,20,21);1H
InChIKeyJVATVLQIDZLPBL-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.25
Rot. Bonds7

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

1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 110966441) has the molecular formula C16H30IN5 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
PubChem CID110966441
Molecular FormulaC16H30IN5
Molecular Weight419.36 g/mol
Exact Mass419.15
IUPAC Name1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCNc1ccccn1)NC(C)(C)C.I
InChIInChI=1S/C16H29N5.HI/c1-5-17-15(21-16(2,3)4)20-13-9-8-12-19-14-10-6-7-11-18-14;/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,18,19)(H2,17,20,21);1H
InChIKeyJVATVLQIDZLPBL-UHFFFAOYSA-N
XLogP3.25
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.25
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-ethyl-3-(3-methylbutyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 110978732
1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110966440
N,N-diethyl-3-[[N-ethyl-N'-[4-(pyridin-2-ylamino)butyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942058
1-ethyl-3-(4-hydroxycyclohexyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111189328
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111208311
1-butyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111097152
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110986890
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111278139
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421314
methyl N'-[4-(pyridin-2-ylamino)butyl]carbamimidothioate;hydroiodide
CID 15616781
2-octyl-1-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111097167

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 110966441) is 1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCNc1ccccn1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The InChIKey is JVATVLQIDZLPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5.HI/c1-5-17-15(21-16(2,3)4)20-13-9-8-12-19-14-10-6-7-11-18-14;/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,18,19)(H2,17,20,21);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 419.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110966441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).