1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine

C15H18N6O — CID 11630784

IUPAC1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(=N/CCCn2ccnc2)NC#N)cc1
InChIInChI=1S/C15H18N6O/c1-22-14-5-3-13(4-6-14)20-15(19-11-16)18-7-2-9-21-10-8-17-12-21/h3-6,8,10,12H,2,7,9H2,1H3,(H2,18,19,20)
InChIKeyQIRPALDJRGQMFT-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.82
Rot. Bonds6

About 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine

1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine (PubChem CID 11630784) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine
PubChem CID11630784
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(=N/CCCn2ccnc2)NC#N)cc1
InChIInChI=1S/C15H18N6O/c1-22-14-5-3-13(4-6-14)20-15(19-11-16)18-7-2-9-21-10-8-17-12-21/h3-6,8,10,12H,2,7,9H2,1H3,(H2,18,19,20)
InChIKeyQIRPALDJRGQMFT-UHFFFAOYSA-N
XLogP1.82
TPSA87.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(p-Hydroxyphenyl)imidazole
CID 82315
1-(4-Methoxyphenyl)-1H-imidazole
CID 82328
N-(4-ethoxyphenyl)-N'-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 2969796
2-[4-(4-Methoxyphenyl)-1-piperazinyl]pyrimidine
CID 198995
N~2~-(4-Methoxyphenyl)pyridine-2,3-diamine
CID 11447232
1-(3-Imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea
CID 2917732
2,4-Disubstituted Pyrimidine 2g
CID 5329420
1-(3,5-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 6539192
1-(2,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 6539193
1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]urea
CID 6539194
1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea
CID 6539196
1-(3,4-dimethoxyphenyl)-3-[4-(1H-imidazol-1-yl)butyl]thiourea
CID 6539198

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine?
The IUPAC name of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine (CID 11630784) is 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine?
The canonical SMILES for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine is COc1ccc(N/C(=N/CCCn2ccnc2)NC#N)cc1.
What is the InChIKey of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine?
The InChIKey is QIRPALDJRGQMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-22-14-5-3-13(4-6-14)20-15(19-11-16)18-7-2-9-21-10-8-17-12-21/h3-6,8,10,12H,2,7,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine?
1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine has a molecular weight of 298.35 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 11630784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).