2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C17H30IN5O — CID 111805477

IUPAC2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1ccnc(N2CCCCCC2)c1.I
InChIInChI=1S/C17H29N5O.HI/c1-14(13-23-2)21-17(18)20-12-15-7-8-19-16(11-15)22-9-5-3-4-6-10-22;/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H3,18,20,21);1H
InChIKeyTZJWOCSXJGNHCM-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.52
Rot. Bonds6

About 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111805477) has the molecular formula C17H30IN5O and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111805477
Molecular FormulaC17H30IN5O
Molecular Weight447.37 g/mol
Exact Mass447.15
IUPAC Name2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1ccnc(N2CCCCCC2)c1.I
InChIInChI=1S/C17H29N5O.HI/c1-14(13-23-2)21-17(18)20-12-15-7-8-19-16(11-15)22-9-5-3-4-6-10-22;/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H3,18,20,21);1H
InChIKeyTZJWOCSXJGNHCM-UHFFFAOYSA-N
XLogP2.52
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111061863
1-(1-methoxypropan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111048901
1-(6-methylheptan-2-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041209
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-propan-2-ylguanidine
CID 111049026
1-tert-butyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041199
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041260
1-(4-methoxyphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041181
1-cyclohexyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041376
1-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111049027
1-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041369
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087153
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041440

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111805477) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/Cc1ccnc(N2CCCCCC2)c1.I.
What is the InChIKey of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is TZJWOCSXJGNHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.HI/c1-14(13-23-2)21-17(18)20-12-15-7-8-19-16(11-15)22-9-5-3-4-6-10-22;/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H3,18,20,21);1H.
What are the key properties of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 447.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111805477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).