1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine

C15H29N5 — CID 111203438

IUPAC1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESC/N=C(/NCCCn1ccnc1)NC(C)CCC(C)C
InChIInChI=1S/C15H29N5/c1-13(2)6-7-14(3)19-15(16-4)18-8-5-10-20-11-9-17-12-20/h9,11-14H,5-8,10H2,1-4H3,(H2,16,18,19)
InChIKeyXRGJCRDNTSMGNN-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.26
Rot. Bonds8

About 1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine

1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine (PubChem CID 111203438) has the molecular formula C15H29N5 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine
PubChem CID111203438
Molecular FormulaC15H29N5
Molecular Weight279.43 g/mol
Exact Mass279.24
IUPAC Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESC/N=C(/NCCCn1ccnc1)NC(C)CCC(C)C
InChIInChI=1S/C15H29N5/c1-13(2)6-7-14(3)19-15(16-4)18-8-5-10-20-11-9-17-12-20/h9,11-14H,5-8,10H2,1-4H3,(H2,16,18,19)
InChIKeyXRGJCRDNTSMGNN-UHFFFAOYSA-N
XLogP2.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-imidazol-1-ylpropyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212394
1-(3-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974967
1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111717800
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111203428
2-methyl-1-(6-methylheptan-2-yl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111172967
1-(3-imidazol-1-ylpropyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912123
1-(3-butoxypropyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 75420975
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110958079
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953898

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine (CID 111203438) is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine is C/N=C(/NCCCn1ccnc1)NC(C)CCC(C)C.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The InChIKey is XRGJCRDNTSMGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5/c1-13(2)6-7-14(3)19-15(16-4)18-8-5-10-20-11-9-17-12-20/h9,11-14H,5-8,10H2,1-4H3,(H2,16,18,19).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine?
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine has a molecular weight of 279.43 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 111203438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).