2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine

C16H28N4 — CID 110924766

IUPAC2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine
SMILESCCNC(=NCC(Cc1ccccc1)N(C)C)NCC
InChIInChI=1S/C16H28N4/c1-5-17-16(18-6-2)19-13-15(20(3)4)12-14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3,(H2,17,18,19)
InChIKeyKAETTZJHAMFMDB-UHFFFAOYSA-N
MW276.43 g/mol
LogP1.73
Rot. Bonds7

About 2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine

2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine (PubChem CID 110924766) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine
PubChem CID110924766
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine
SMILESCCNC(=NCC(Cc1ccccc1)N(C)C)NCC
InChIInChI=1S/C16H28N4/c1-5-17-16(18-6-2)19-13-15(20(3)4)12-14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3,(H2,17,18,19)
InChIKeyKAETTZJHAMFMDB-UHFFFAOYSA-N
XLogP1.73
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110981952
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408986
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-3-phenylpropyl]-3-ethylguanidine
CID 111702248
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933606
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533478
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689113
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283552
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969992
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969991
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377404
N'-[2-(dimethylamino)-3-phenylpropyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205186

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine?
The IUPAC name of 2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine (CID 110924766) is 2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine is CCNC(=NCC(Cc1ccccc1)N(C)C)NCC.
What is the InChIKey of 2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine?
The InChIKey is KAETTZJHAMFMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-5-17-16(18-6-2)19-13-15(20(3)4)12-14-10-8-7-9-11-14/h7-11,15H,5-6,12-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine?
2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine has a molecular weight of 276.43 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine is sourced from PubChem (CID 110924766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).