1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine

C9H18N6O — CID 104887169

IUPAC1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine
SMILESCOCCCN/C(=N\Cc1cnc[nH]1)NN
InChIInChI=1S/C9H18N6O/c1-16-4-2-3-12-9(15-10)13-6-8-5-11-7-14-8/h5,7H,2-4,6,10H2,1H3,(H,11,14)(H2,12,13,15)
InChIKeyKPGHXQMPGDJMNG-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.64
Rot. Bonds6

About 1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine

1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine (PubChem CID 104887169) has the molecular formula C9H18N6O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine
PubChem CID104887169
Molecular FormulaC9H18N6O
Molecular Weight226.28 g/mol
Exact Mass226.15
IUPAC Name1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine
SMILESCOCCCN/C(=N\Cc1cnc[nH]1)NN
InChIInChI=1S/C9H18N6O/c1-16-4-2-3-12-9(15-10)13-6-8-5-11-7-14-8/h5,7H,2-4,6,10H2,1H3,(H,11,14)(H2,12,13,15)
InChIKeyKPGHXQMPGDJMNG-UHFFFAOYSA-N
XLogP-0.64
TPSA100.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(3-ethoxypropyl)-2-(1H-imidazol-5-ylmethyl)guanidine
CID 104887166
1-amino-2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 114181155
N-(3-methoxypropyl)-1H-imidazole-5-carboxamide
CID 110684258
1-amino-3-ethyl-2-[2-(1H-imidazol-5-yl)ethyl]guanidine
CID 104886521
N-(1H-imidazol-5-ylmethyl)-4-methoxybutan-1-amine
CID 62762848
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxypropyl)guanidine
CID 116511203
1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 116511827
1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 104884875
N-(1H-imidazol-5-ylmethyl)-5-methoxypentan-1-amine;hydrochloride
CID 115607731
1-amino-2-benzyl-3-(2-methoxyethyl)guanidine
CID 116511560
1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 116512385
1-amino-3-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 104885178

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine?
The IUPAC name of 1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine (CID 104887169) is 1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine is COCCCN/C(=N\Cc1cnc[nH]1)NN.
What is the InChIKey of 1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine?
The InChIKey is KPGHXQMPGDJMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O/c1-16-4-2-3-12-9(15-10)13-6-8-5-11-7-14-8/h5,7H,2-4,6,10H2,1H3,(H,11,14)(H2,12,13,15).
What are the key properties of 1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine?
1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine has a molecular weight of 226.28 g/mol, XLogP of -0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1H-imidazol-5-ylmethyl)-3-(3-methoxypropyl)guanidine is sourced from PubChem (CID 104887169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).