1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine

C18H29N7O — CID 111653516

IUPAC1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccnc(-n2ccnc2)c1
InChIInChI=1S/C18H29N7O/c1-19-18(22-8-10-24(2)9-4-12-26-3)23-14-16-5-6-21-17(13-16)25-11-7-20-15-25/h5-7,11,13,15H,4,8-10,12,14H2,1-3H3,(H2,19,22,23)
InChIKeyHXRFWXZTQPZXAU-UHFFFAOYSA-N
MW359.48 g/mol
LogP0.90
Rot. Bonds10

About 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine

1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine (PubChem CID 111653516) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
PubChem CID111653516
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccnc(-n2ccnc2)c1
InChIInChI=1S/C18H29N7O/c1-19-18(22-8-10-24(2)9-4-12-26-3)23-14-16-5-6-21-17(13-16)25-11-7-20-15-25/h5-7,11,13,15H,4,8-10,12,14H2,1-3H3,(H2,19,22,23)
InChIKeyHXRFWXZTQPZXAU-UHFFFAOYSA-N
XLogP0.90
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650976
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111653551
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111651453
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005179
1-benzyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 110952946
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111229723
1-(3,3-diphenylpropyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111233727
1-(3-ethoxy-4-methylpentyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111718548
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653480
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650966
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651435
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614953

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine (CID 111653516) is 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine is C/N=C(\NCCN(C)CCCOC)NCc1ccnc(-n2ccnc2)c1.
What is the InChIKey of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The InChIKey is HXRFWXZTQPZXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-19-18(22-8-10-24(2)9-4-12-26-3)23-14-16-5-6-21-17(13-16)25-11-7-20-15-25/h5-7,11,13,15H,4,8-10,12,14H2,1-3H3,(H2,19,22,23).
What are the key properties of 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine has a molecular weight of 359.48 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111653516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).