2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide

C19H34IN5 — CID 110964184

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NC(C)(C)C.I
InChIInChI=1S/C19H33N5.HI/c1-5-20-18(23-19(2,3)4)22-15-16-10-11-17(21-14-16)24-12-8-6-7-9-13-24;/h10-11,14H,5-9,12-13,15H2,1-4H3,(H2,20,22,23);1H
InChIKeyJULGTTLHFTXCDV-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.93
Rot. Bonds4

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide (PubChem CID 110964184) has the molecular formula C19H34IN5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
PubChem CID110964184
Molecular FormulaC19H34IN5
Molecular Weight459.42 g/mol
Exact Mass459.19
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NC(C)(C)C.I
InChIInChI=1S/C19H33N5.HI/c1-5-20-18(23-19(2,3)4)22-15-16-10-11-17(21-14-16)24-12-8-6-7-9-13-24;/h10-11,14H,5-9,12-13,15H2,1-4H3,(H2,20,22,23);1H
InChIKeyJULGTTLHFTXCDV-UHFFFAOYSA-N
XLogP3.93
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
CID 110952121
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110967147
tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887655
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111196985
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine
CID 111049192
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946128
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111594387
N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385755
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109493024

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide (CID 110964184) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NC(C)(C)C.I.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The InChIKey is JULGTTLHFTXCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5.HI/c1-5-20-18(23-19(2,3)4)22-15-16-10-11-17(21-14-16)24-12-8-6-7-9-13-24;/h10-11,14H,5-9,12-13,15H2,1-4H3,(H2,20,22,23);1H.
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110964184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).