2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine

C20H28N4 — CID 111089161

IUPAC2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CCc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C20H28N4/c1-15(2)17-6-5-7-18(14-17)23-20(21)22-13-12-16-8-10-19(11-9-16)24(3)4/h5-11,14-15H,12-13H2,1-4H3,(H3,21,22,23)
InChIKeyKPHKJAVWFPJWKP-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.85
Rot. Bonds6

About 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine

2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111089161) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111089161
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
SMILESCC(C)c1cccc(N/C(N)=N/CCc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C20H28N4/c1-15(2)17-6-5-7-18(14-17)23-20(21)22-13-12-16-8-10-19(11-9-16)24(3)4/h5-11,14-15H,12-13H2,1-4H3,(H3,21,22,23)
InChIKeyKPHKJAVWFPJWKP-UHFFFAOYSA-N
XLogP3.85
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
2-[3-(4-hydroxyphenyl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111816054
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111800494
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methylphenyl)guanidine
CID 111089141
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111089118
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine (CID 111089161) is 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine is CC(C)c1cccc(N/C(N)=N/CCc2ccc(N(C)C)cc2)c1.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is KPHKJAVWFPJWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-15(2)17-6-5-7-18(14-17)23-20(21)22-13-12-16-8-10-19(11-9-16)24(3)4/h5-11,14-15H,12-13H2,1-4H3,(H3,21,22,23).
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine?
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 324.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111089161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).