2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine

C24H35N3O — CID 101472600

IUPAC2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine
SMILESCCCCCCCOc1ccc(-c2ccc(N=C(N(C)C)N(C)C)cc2)cc1
InChIInChI=1S/C24H35N3O/c1-6-7-8-9-10-19-28-23-17-13-21(14-18-23)20-11-15-22(16-12-20)25-24(26(2)3)27(4)5/h11-18H,6-10,19H2,1-5H3
InChIKeyDFUDLMKCZVTJKB-UHFFFAOYSA-N
MW381.56 g/mol
LogP5.81
Rot. Bonds9

About 2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine

2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine (PubChem CID 101472600) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine
PubChem CID101472600
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC Name2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine
SMILESCCCCCCCOc1ccc(-c2ccc(N=C(N(C)C)N(C)C)cc2)cc1
InChIInChI=1S/C24H35N3O/c1-6-7-8-9-10-19-28-23-17-13-21(14-18-23)20-11-15-22(16-12-20)25-24(26(2)3)27(4)5/h11-18H,6-10,19H2,1-5H3
InChIKeyDFUDLMKCZVTJKB-UHFFFAOYSA-N
XLogP5.81
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.81
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'}

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Related Compounds

1,1,3,3-tetramethyl-2-(4-octoxyphenyl)guanidine
CID 101472601
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[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
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
(4-hexoxyphenyl)-(4-pyridin-4-ylphenyl)diazene
CID 118469809
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine (CID 101472600) is 2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine is CCCCCCCOc1ccc(-c2ccc(N=C(N(C)C)N(C)C)cc2)cc1.
What is the InChIKey of 2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is DFUDLMKCZVTJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O/c1-6-7-8-9-10-19-28-23-17-13-21(14-18-23)20-11-15-22(16-12-20)25-24(26(2)3)27(4)5/h11-18H,6-10,19H2,1-5H3.
What are the key properties of 2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine?
2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 381.56 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-heptoxyphenyl)phenyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 101472600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).