1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

C19H41N5 — CID 111128131

IUPAC1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCCCC(CC)CN/C(=N\C)NCCCN1CCCN(C)CC1
InChIInChI=1S/C19H41N5/c1-5-7-10-18(6-2)17-22-19(20-3)21-11-8-13-24-14-9-12-23(4)15-16-24/h18H,5-17H2,1-4H3,(H2,20,21,22)
InChIKeyFYWBPQHZXSGACP-UHFFFAOYSA-N
MW339.57 g/mol
LogP2.40
Rot. Bonds10

About 1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111128131) has the molecular formula C19H41N5 and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111128131
Molecular FormulaC19H41N5
Molecular Weight339.57 g/mol
Exact Mass339.34
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCCCC(CC)CN/C(=N\C)NCCCN1CCCN(C)CC1
InChIInChI=1S/C19H41N5/c1-5-7-10-18(6-2)17-22-19(20-3)21-11-8-13-24-14-9-12-23(4)15-16-24/h18H,5-17H2,1-4H3,(H2,20,21,22)
InChIKeyFYWBPQHZXSGACP-UHFFFAOYSA-N
XLogP2.40
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 52.40
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-(2-ethylhexyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111128109
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine
CID 111130294
1-(2-ethylbutyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111890828
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111127752
1-(2-ethylhexyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111128162
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111238754
1-(2-ethylhexyl)-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111128115
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204601
1-[4-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111127835
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(5-methylhexan-2-yl)guanidine
CID 111203186

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111128131) is 1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is CCCCC(CC)CN/C(=N\C)NCCCN1CCCN(C)CC1.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is FYWBPQHZXSGACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5/c1-5-7-10-18(6-2)17-22-19(20-3)21-11-8-13-24-14-9-12-23(4)15-16-24/h18H,5-17H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 339.57 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111128131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).