1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine

C16H35N3O2 — CID 111716960

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
SMILESCCOC(CCN/C(=N/C)NCCCOC(C)C)C(C)C
InChIInChI=1S/C16H35N3O2/c1-7-20-15(13(2)3)9-11-19-16(17-6)18-10-8-12-21-14(4)5/h13-15H,7-12H2,1-6H3,(H2,17,18,19)
InChIKeyVPAMNLRLJCSKEI-UHFFFAOYSA-N
MW301.47 g/mol
LogP2.42
Rot. Bonds11

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine (PubChem CID 111716960) has the molecular formula C16H35N3O2 and a molecular weight of 301.47 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
PubChem CID111716960
Molecular FormulaC16H35N3O2
Molecular Weight301.47 g/mol
Exact Mass301.27
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
SMILESCCOC(CCN/C(=N/C)NCCCOC(C)C)C(C)C
InChIInChI=1S/C16H35N3O2/c1-7-20-15(13(2)3)9-11-19-16(17-6)18-10-8-12-21-14(4)5/h13-15H,7-12H2,1-6H3,(H2,17,18,19)
InChIKeyVPAMNLRLJCSKEI-UHFFFAOYSA-N
XLogP2.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 52.42
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-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111718679
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111716954
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-(2-methoxyethyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 110941208
1-(3-butoxypropyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111239728
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111717752
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717474
1-(3-ethoxy-4-methylpentyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111718239
1-(3-ethoxy-4-methylpentyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111717800
1-[3-(benzenesulfonyl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718082

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine (CID 111716960) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine is CCOC(CCN/C(=N/C)NCCCOC(C)C)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine?
The InChIKey is VPAMNLRLJCSKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O2/c1-7-20-15(13(2)3)9-11-19-16(17-6)18-10-8-12-21-14(4)5/h13-15H,7-12H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine has a molecular weight of 301.47 g/mol, XLogP of 2.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine is sourced from PubChem (CID 111716960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).