1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine

C22H40N6O — CID 111717812

IUPAC1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccnc(N2CCN(CC)CC2)c1)C(C)C
InChIInChI=1S/C22H40N6O/c1-6-27-12-14-28(15-13-27)21-16-19(8-10-24-21)17-26-22(23-5)25-11-9-20(18(3)4)29-7-2/h8,10,16,18,20H,6-7,9,11-15,17H2,1-5H3,(H2,23,25,26)
InChIKeyKKJQLUMYJFUDFF-UHFFFAOYSA-N
MW404.60 g/mol
LogP2.34
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine

1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111717812) has the molecular formula C22H40N6O and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
PubChem CID111717812
Molecular FormulaC22H40N6O
Molecular Weight404.60 g/mol
Exact Mass404.33
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccnc(N2CCN(CC)CC2)c1)C(C)C
InChIInChI=1S/C22H40N6O/c1-6-27-12-14-28(15-13-27)21-16-19(8-10-24-21)17-26-22(23-5)25-11-9-20(18(3)4)29-7-2/h8,10,16,18,20H,6-7,9,11-15,17H2,1-5H3,(H2,23,25,26)
InChIKeyKKJQLUMYJFUDFF-UHFFFAOYSA-N
XLogP2.34
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111990547
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111717149
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111718783
1-(3-ethoxy-4-methylpentyl)-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 111718548
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134528
1-(3-ethoxy-4-methylpentyl)-3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111718781
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204012
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111717593
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111201990
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930303
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217121
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111717584

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine (CID 111717812) is 1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine is CCOC(CCN/C(=N\C)NCc1ccnc(N2CCN(CC)CC2)c1)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is KKJQLUMYJFUDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6O/c1-6-27-12-14-28(15-13-27)21-16-19(8-10-24-21)17-26-22(23-5)25-11-9-20(18(3)4)29-7-2/h8,10,16,18,20H,6-7,9,11-15,17H2,1-5H3,(H2,23,25,26).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine?
1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 404.60 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111717812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).