ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine

C20H29N3O2 — CID 145110951

IUPACethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine
SMILESCC.[H]/N=C(\N)N(C)Cc1ccccc1OCCCOc1ccccc1
InChIInChI=1S/C18H23N3O2.C2H6/c1-21(18(19)20)14-15-8-5-6-11-17(15)23-13-7-12-22-16-9-3-2-4-10-16;1-2/h2-6,8-11H,7,12-14H2,1H3,(H3,19,20);1-2H3
InChIKeyIXCCJFZTVDLNQE-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.89
Rot. Bonds8

About ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine

ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine (PubChem CID 145110951) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Nameethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine
PubChem CID145110951
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Nameethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine
SMILESCC.[H]/N=C(\N)N(C)Cc1ccccc1OCCCOc1ccccc1
InChIInChI=1S/C18H23N3O2.C2H6/c1-21(18(19)20)14-15-8-5-6-11-17(15)23-13-7-12-22-16-9-3-2-4-10-16;1-2/h2-6,8-11H,7,12-14H2,1H3,(H3,19,20);1-2H3
InChIKeyIXCCJFZTVDLNQE-UHFFFAOYSA-N
XLogP3.89
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.89
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-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine
CID 121451146
1-iodo-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine
CID 121451139
1-methyl-1-[(2-phenoxyphenyl)methyl]guanidine
CID 121451349
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164
1-methyl-1-(1-phenoxypropan-2-yl)guanidine
CID 139746217
2-[2-(3-phenoxypropoxy)phenyl]ethanol
CID 107258184
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-phenoxypropanoate
CID 55358100
4-[2-(2-ethylphenoxy)ethoxy]benzenecarboximidamide
CID 61300591
2-(2-phenoxyethoxy)ethanimidamide
CID 24689502
3-(2-aminophenyl)-N-methyl-N-(3-phenoxypropyl)propanamide
CID 120609279
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
N-ethyl-2-(2-phenoxyethoxy)aniline
CID 54801094

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine?
The IUPAC name of ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine (CID 145110951) is ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine.
What is the SMILES notation for ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine?
The canonical SMILES for ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine is CC.[H]/N=C(\N)N(C)Cc1ccccc1OCCCOc1ccccc1.
What is the InChIKey of ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine?
The InChIKey is IXCCJFZTVDLNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C2H6/c1-21(18(19)20)14-15-8-5-6-11-17(15)23-13-7-12-22-16-9-3-2-4-10-16;1-2/h2-6,8-11H,7,12-14H2,1H3,(H3,19,20);1-2H3.
What are the key properties of ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine?
ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine has a molecular weight of 343.47 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-1-[[2-(3-phenoxypropoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 145110951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).