2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride

C23H38Cl2N6O — CID 176527084

IUPAC2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride
SMILESCN(C)CCOC(c1ccccc1)c1ccccc1.Cl.Cl.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C17H21NO.C6H15N5.2ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-3-4-10-6(9)11-5(7)8;;/h3-12,17H,13-14H2,1-2H3;2-4H2,1H3,(H6,7,8,9,10,11);2*1H
InChIKeyFFUJGAAWMLWMLX-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.78
Rot. Bonds9

About 2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride

2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride (PubChem CID 176527084) has the molecular formula C23H38Cl2N6O and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride.

Molecular Properties

Compound Name2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride
PubChem CID176527084
Molecular FormulaC23H38Cl2N6O
Molecular Weight485.50 g/mol
Exact Mass484.25
IUPAC Name2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride
SMILESCN(C)CCOC(c1ccccc1)c1ccccc1.Cl.Cl.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C17H21NO.C6H15N5.2ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-3-4-10-6(9)11-5(7)8;;/h3-12,17H,13-14H2,1-2H3;2-4H2,1H3,(H6,7,8,9,10,11);2*1H
InChIKeyFFUJGAAWMLWMLX-UHFFFAOYSA-N
XLogP3.78
TPSA112.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-butyl-1-carbamimidoylguanidine;hydrogen peroxide;hydrochloride
CID 176535329
2-butyl-1-carbamimidoylguanidine;2-phenylethanol;hydrochloride
CID 176531380
2-butyl-1-carbamimidoylguanidine;1,2-diphenylguanidine
CID 176533869
benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176543735
1-carbamimidoyl-2-[3-(dimethylamino)propyl]guanidine
CID 176532875
2-butyl-1-carbamimidoylguanidine;10H-phenothiazine;hydrochloride
CID 176531382
CID 176522224
CID 176522224
2-butyl-1-carbamimidoylguanidine;dihydroxy(dioxo)chromium;hydrochloride
CID 176527980
2-butyl-1-carbamimidoylguanidine;cyanic acid;hydrochloride
CID 176524968
1-carbamimidoyl-2-hexylguanidine
CID 176518657
acetyl chloride;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176521105
2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride
CID 176532485

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride?
The IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride (CID 176527084) is 2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride.
What is the SMILES notation for 2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride?
The canonical SMILES for 2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride is CN(C)CCOC(c1ccccc1)c1ccccc1.Cl.Cl.[H]/N=C(\N)N/C(N)=N/CCCC.
What is the InChIKey of 2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride?
The InChIKey is FFUJGAAWMLWMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C6H15N5.2ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-3-4-10-6(9)11-5(7)8;;/h3-12,17H,13-14H2,1-2H3;2-4H2,1H3,(H6,7,8,9,10,11);2*1H.
What are the key properties of 2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride?
2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride has a molecular weight of 485.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N,N-dimethylethanamine;2-butyl-1-carbamimidoylguanidine;dihydrochloride is sourced from PubChem (CID 176527084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).