2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine

C18H32N4 — CID 111060043

IUPAC2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine
SMILESCCN(CC)CCCCN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C18H32N4/c1-5-22(6-2)15-11-10-14-19-18(21(3)4)20-16-17-12-8-7-9-13-17/h7-9,12-13H,5-6,10-11,14-16H2,1-4H3,(H,19,20)
InChIKeyRHUKITAOZRTNTM-UHFFFAOYSA-N
MW304.48 g/mol
LogP2.82
Rot. Bonds9

About 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine

2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine (PubChem CID 111060043) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine
PubChem CID111060043
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine
SMILESCCN(CC)CCCCN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C18H32N4/c1-5-22(6-2)15-11-10-14-19-18(21(3)4)20-16-17-12-8-7-9-13-17/h7-9,12-13H,5-6,10-11,14-16H2,1-4H3,(H,19,20)
InChIKeyRHUKITAOZRTNTM-UHFFFAOYSA-N
XLogP2.82
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
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'}

Analyze 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-[2-[ethyl(propyl)amino]ethyl]-1,1-dimethylguanidine
CID 111600570
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032058
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
CID 111085375
2-benzyl-3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,1-dimethylguanidine
CID 111096553
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111025673
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057756
2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
CID 111587965

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine (CID 111060043) is 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine is CCN(CC)CCCCN/C(=N/Cc1ccccc1)N(C)C.
What is the InChIKey of 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine?
The InChIKey is RHUKITAOZRTNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4/c1-5-22(6-2)15-11-10-14-19-18(21(3)4)20-16-17-12-8-7-9-13-17/h7-9,12-13H,5-6,10-11,14-16H2,1-4H3,(H,19,20).
What are the key properties of 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine?
2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine has a molecular weight of 304.48 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111060043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).