2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C23H40N4O2 — CID 111643396

IUPAC2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(Nc1ccccc1)C(C)C)NCCCOCC1CCOCC1
InChIInChI=1S/C23H40N4O2/c1-4-24-23(25-13-8-14-29-18-20-11-15-28-16-12-20)26-17-22(19(2)3)27-21-9-6-5-7-10-21/h5-7,9-10,19-20,22,27H,4,8,11-18H2,1-3H3,(H2,24,25,26)
InChIKeyKXEAUGXNZHLRQB-UHFFFAOYSA-N
MW404.60 g/mol
LogP3.51
Rot. Bonds12

About 2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111643396) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111643396
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Name2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(Nc1ccccc1)C(C)C)NCCCOCC1CCOCC1
InChIInChI=1S/C23H40N4O2/c1-4-24-23(25-13-8-14-29-18-20-11-15-28-16-12-20)26-17-22(19(2)3)27-21-9-6-5-7-10-21/h5-7,9-10,19-20,22,27H,4,8,11-18H2,1-3H3,(H2,24,25,26)
InChIKeyKXEAUGXNZHLRQB-UHFFFAOYSA-N
XLogP3.51
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(diethylamino)-2-phenylethyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644998
2-(3-anilinopropyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644667
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111986737
2-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111643811
2-(2-anilino-3-methylbutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895621
1-ethyl-2-(2-ethylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111988326
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111986738
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643385
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
2-[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N-phenylacetamide
CID 111647208
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111648476

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111643396) is 2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\CC(Nc1ccccc1)C(C)C)NCCCOCC1CCOCC1.
What is the InChIKey of 2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is KXEAUGXNZHLRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-4-24-23(25-13-8-14-29-18-20-11-15-28-16-12-20)26-17-22(19(2)3)27-21-9-6-5-7-10-21/h5-7,9-10,19-20,22,27H,4,8,11-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 404.60 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-3-methylbutyl)-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111643396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).