1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine

C20H34N4O2 — CID 111786735

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cc(C)ccc1OC)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C20H34N4O2/c1-16-6-7-18(25-5)17(14-16)8-11-22-19(21-2)23-15-20(24(3)4)9-12-26-13-10-20/h6-7,14H,8-13,15H2,1-5H3,(H2,21,22,23)
InChIKeyBCNGPYNIRIGOIY-UHFFFAOYSA-N
MW362.52 g/mol
LogP1.82
Rot. Bonds7

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine (PubChem CID 111786735) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
PubChem CID111786735
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cc(C)ccc1OC)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C20H34N4O2/c1-16-6-7-18(25-5)17(14-16)8-11-22-19(21-2)23-15-20(24(3)4)9-12-26-13-10-20/h6-7,14H,8-13,15H2,1-5H3,(H2,21,22,23)
InChIKeyBCNGPYNIRIGOIY-UHFFFAOYSA-N
XLogP1.82
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111781413
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111034986
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644408
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111839679
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375593
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111786478
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111782808
1-[2-(diethylamino)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389438
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778874
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134986
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137981
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111389002

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine (CID 111786735) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1cc(C)ccc1OC)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
The InChIKey is BCNGPYNIRIGOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-16-6-7-18(25-5)17(14-16)8-11-22-19(21-2)23-15-20(24(3)4)9-12-26-13-10-20/h6-7,14H,8-13,15H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine has a molecular weight of 362.52 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111786735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).