1-hexyl-2-methyl-3-(1-phenylethyl)guanidine

C16H27N3 — CID 110948974

IUPAC1-hexyl-2-methyl-3-(1-phenylethyl)guanidine
SMILESCCCCCCN/C(=N\C)NC(C)c1ccccc1
InChIInChI=1S/C16H27N3/c1-4-5-6-10-13-18-16(17-3)19-14(2)15-11-8-7-9-12-15/h7-9,11-12,14H,4-6,10,13H2,1-3H3,(H2,17,18,19)
InChIKeyFJEBUAVSDHQSJZ-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.49
Rot. Bonds7

About 1-hexyl-2-methyl-3-(1-phenylethyl)guanidine

1-hexyl-2-methyl-3-(1-phenylethyl)guanidine (PubChem CID 110948974) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-(1-phenylethyl)guanidine
PubChem CID110948974
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-hexyl-2-methyl-3-(1-phenylethyl)guanidine
SMILESCCCCCCN/C(=N\C)NC(C)c1ccccc1
InChIInChI=1S/C16H27N3/c1-4-5-6-10-13-18-16(17-3)19-14(2)15-11-8-7-9-12-15/h7-9,11-12,14H,4-6,10,13H2,1-3H3,(H2,17,18,19)
InChIKeyFJEBUAVSDHQSJZ-UHFFFAOYSA-N
XLogP3.49
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
methyl 7-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]heptanoate
CID 110949926
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950133
N-octyl-N'-[(1R)-1-phenylethyl]oxamide
CID 124544737
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(1-phenylethyl)guanidine
CID 110948342
1-(3-cyclopentyloxypropyl)-2-methyl-3-(1-phenylethyl)guanidine
CID 110948758
2-methyl-1-(2-phenoxyethyl)-3-(1-phenylethyl)guanidine
CID 75532598
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 110949645
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110950188
2-methyl-1-(1-phenylethyl)-3-prop-2-ynylguanidine
CID 110949098

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-hexyl-2-methyl-3-(1-phenylethyl)guanidine (CID 110948974) is 1-hexyl-2-methyl-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-hexyl-2-methyl-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-hexyl-2-methyl-3-(1-phenylethyl)guanidine is CCCCCCN/C(=N\C)NC(C)c1ccccc1.
What is the InChIKey of 1-hexyl-2-methyl-3-(1-phenylethyl)guanidine?
The InChIKey is FJEBUAVSDHQSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-4-5-6-10-13-18-16(17-3)19-14(2)15-11-8-7-9-12-15/h7-9,11-12,14H,4-6,10,13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-hexyl-2-methyl-3-(1-phenylethyl)guanidine?
1-hexyl-2-methyl-3-(1-phenylethyl)guanidine has a molecular weight of 261.41 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110948974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).