2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine

C21H30N4 — CID 111722085

IUPAC2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H30N4/c1-18(2)24-21(22)23-14-9-15-25(16-19-10-5-3-6-11-19)17-20-12-7-4-8-13-20/h3-8,10-13,18H,9,14-17H2,1-2H3,(H3,22,23,24)
InChIKeyUBUHNCBQWYOMQN-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.39
Rot. Bonds9

About 2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine

2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine (PubChem CID 111722085) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine
PubChem CID111722085
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H30N4/c1-18(2)24-21(22)23-14-9-15-25(16-19-10-5-3-6-11-19)17-20-12-7-4-8-13-20/h3-8,10-13,18H,9,14-17H2,1-2H3,(H3,22,23,24)
InChIKeyUBUHNCBQWYOMQN-UHFFFAOYSA-N
XLogP3.39
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

2-[3-(2-phenylmethoxyethoxy)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 110018543
2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111088147
2-[3-(2-fluoro-N-methylanilino)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 111077598
2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine
CID 111044090
2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111027093
2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide
CID 111059974
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127142
2-(2-phenoxyethyl)-1-propan-2-ylguanidine
CID 62361568
2-[2-(dimethylamino)-2-phenylethyl]-1-propan-2-ylguanidine
CID 111026200
2-[3-(diethylamino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111025347
2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111035049
1-(N'-benzylcarbamimidoyl)-2-[3-(dimethylamino)propyl]guanidine
CID 20609172

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine (CID 111722085) is 2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine?
The InChIKey is UBUHNCBQWYOMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4/c1-18(2)24-21(22)23-14-9-15-25(16-19-10-5-3-6-11-19)17-20-12-7-4-8-13-20/h3-8,10-13,18H,9,14-17H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine?
2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine has a molecular weight of 338.50 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111722085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).