1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine

C19H33N3O — CID 101472601

IUPAC1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine
SMILESCCCCCCCCOc1ccc(N=C(N(C)C)N(C)C)cc1
InChIInChI=1S/C19H33N3O/c1-6-7-8-9-10-11-16-23-18-14-12-17(13-15-18)20-19(21(2)3)22(4)5/h12-15H,6-11,16H2,1-5H3
InChIKeyOEPOCANKAZBPPK-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.54
Rot. Bonds9

About 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine

1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine (PubChem CID 101472601) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine
PubChem CID101472601
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Name1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine
SMILESCCCCCCCCOc1ccc(N=C(N(C)C)N(C)C)cc1
InChIInChI=1S/C19H33N3O/c1-6-7-8-9-10-11-16-23-18-14-12-17(13-15-18)20-19(21(2)3)22(4)5/h12-15H,6-11,16H2,1-5H3
InChIKeyOEPOCANKAZBPPK-UHFFFAOYSA-N
XLogP4.54
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine
CID 101472600
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-tris-decoxybenzoate
CID 102491957
[4-[bis(dimethylamino)methylideneamino]phenyl] 3,4,5-trihexadecoxybenzoate
CID 102491953
bis(4-heptoxyphenyl)diazene
CID 13087198
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
1,4-dipentoxybenzene
CID 18314717
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
4-hexoxy-N,N-dimethylaniline
CID 19782341
phenyl-(4-undecoxyphenyl)diazene
CID 162717560

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine (CID 101472601) is 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine is CCCCCCCCOc1ccc(N=C(N(C)C)N(C)C)cc1.
What is the InChIKey of 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine?
The InChIKey is OEPOCANKAZBPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O/c1-6-7-8-9-10-11-16-23-18-14-12-17(13-15-18)20-19(21(2)3)22(4)5/h12-15H,6-11,16H2,1-5H3.
What are the key properties of 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine?
1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine has a molecular weight of 319.49 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine is sourced from PubChem (CID 101472601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).