1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine

C21H29N3 — CID 177044470

IUPAC1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine
SMILES[H]N=C(N(C)c1c(C)cc(C)cc1C)N(C)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H29N3/c1-13-9-15(3)19(16(4)10-13)23(7)21(22)24(8)20-17(5)11-14(2)12-18(20)6/h9-12,22H,1-8H3
InChIKeyPYPQRQJVYIJVKM-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.04
Rot. Bonds2

About 1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine

1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine (PubChem CID 177044470) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine.

Molecular Properties

Compound Name1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine
PubChem CID177044470
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine
SMILES[H]N=C(N(C)c1c(C)cc(C)cc1C)N(C)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H29N3/c1-13-9-15(3)19(16(4)10-13)23(7)21(22)24(8)20-17(5)11-14(2)12-18(20)6/h9-12,22H,1-8H3
InChIKeyPYPQRQJVYIJVKM-UHFFFAOYSA-N
XLogP5.04
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-chloro-N-methyl-N-(2,4,6-trimethylphenyl)acetamide
CID 82080926
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2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid
CID 115163983
3-(diaminomethylidene)-1-methyl-1-(2,4,6-trimethylphenyl)guanidine
CID 20543702
4-amino-N,3-dimethyl-N-(2,4,6-trimethylphenyl)butanamide
CID 115156292
1-[N-(1-hydroxypropyl)-2,4,6-trimethylanilino]propan-1-ol
CID 21413032
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3-(N,2,4,6-tetramethylanilino)propane-1,2-diol
CID 115121983
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2-iodo-N,N,4,6-tetramethylaniline
CID 129229050
CID 174602937
CID 174602937

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine?
The IUPAC name of 1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine (CID 177044470) is 1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine.
What is the SMILES notation for 1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine?
The canonical SMILES for 1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine is [H]N=C(N(C)c1c(C)cc(C)cc1C)N(C)c1c(C)cc(C)cc1C.
What is the InChIKey of 1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine?
The InChIKey is PYPQRQJVYIJVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-13-9-15(3)19(16(4)10-13)23(7)21(22)24(8)20-17(5)11-14(2)12-18(20)6/h9-12,22H,1-8H3.
What are the key properties of 1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine?
1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine has a molecular weight of 323.48 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine is sourced from PubChem (CID 177044470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).