1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

C18H40N4O — CID 111718688

IUPAC1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCC(CC(C)C)N(C)C)C(C)C
InChIInChI=1S/C18H40N4O/c1-9-23-17(15(4)5)10-11-20-18(19-6)21-13-16(22(7)8)12-14(2)3/h14-17H,9-13H2,1-8H3,(H2,19,20,21)
InChIKeyGBHDNVYBCNYCCA-UHFFFAOYSA-N
MW328.55 g/mol
LogP2.58
Rot. Bonds11

About 1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (PubChem CID 111718688) has the molecular formula C18H40N4O and a molecular weight of 328.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
PubChem CID111718688
Molecular FormulaC18H40N4O
Molecular Weight328.55 g/mol
Exact Mass328.32
IUPAC Name1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCC(CC(C)C)N(C)C)C(C)C
InChIInChI=1S/C18H40N4O/c1-9-23-17(15(4)5)10-11-20-18(19-6)21-13-16(22(7)8)12-14(2)3/h14-17H,9-13H2,1-8H3,(H2,19,20,21)
InChIKeyGBHDNVYBCNYCCA-UHFFFAOYSA-N
XLogP2.58
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979323
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945059
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111718679
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111716954
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718716
1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653392
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718715
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717167

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (CID 111718688) is 1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is CCOC(CCN/C(=N\C)NCC(CC(C)C)N(C)C)C(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The InChIKey is GBHDNVYBCNYCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4O/c1-9-23-17(15(4)5)10-11-20-18(19-6)21-13-16(22(7)8)12-14(2)3/h14-17H,9-13H2,1-8H3,(H2,19,20,21).
What are the key properties of 1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine has a molecular weight of 328.55 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is sourced from PubChem (CID 111718688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).