bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride

C23H36Cl2N2O4 — CID 18944361

IUPACbis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
SMILESCN(CCCOC(=O)OCCCN(C)Cc1ccccc1)Cc1ccccc1.Cl.Cl.O
InChIInChI=1S/C23H32N2O3.2ClH.H2O/c1-24(19-21-11-5-3-6-12-21)15-9-17-27-23(26)28-18-10-16-25(2)20-22-13-7-4-8-14-22;;;/h3-8,11-14H,9-10,15-20H2,1-2H3;2*1H;1H2
InChIKeyWMTFQPUTGXXKHO-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.20
Rot. Bonds12

About bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride

bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride (PubChem CID 18944361) has the molecular formula C23H36Cl2N2O4 and a molecular weight of 475.46 g/mol. Its IUPAC name is bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride.

Molecular Properties

Compound Namebis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
PubChem CID18944361
Molecular FormulaC23H36Cl2N2O4
Molecular Weight475.46 g/mol
Exact Mass474.21
IUPAC Namebis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
SMILESCN(CCCOC(=O)OCCCN(C)Cc1ccccc1)Cc1ccccc1.Cl.Cl.O
InChIInChI=1S/C23H32N2O3.2ClH.H2O/c1-24(19-21-11-5-3-6-12-21)15-9-17-27-23(26)28-18-10-16-25(2)20-22-13-7-4-8-14-22;;;/h3-8,11-14H,9-10,15-20H2,1-2H3;2*1H;1H2
InChIKeyWMTFQPUTGXXKHO-UHFFFAOYSA-N
XLogP4.20
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
4-[benzyl(methyl)amino]-1-[4-[4-[benzyl(methyl)amino]butanoyl]phenyl]butan-1-one;dihydrochloride
CID 52997459
N-[3-[benzyl(methyl)amino]propyl]-N-methylacetamide
CID 71063617
2-amino-N-[3-[benzyl(methyl)amino]propyl]acetamide;dihydrochloride
CID 119835671
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
(2S)-2-[3-[benzyl(methyl)amino]propoxyamino]-3-phenylpropanoic acid
CID 54167704
dodecyl 2-[benzyl(methyl)amino]acetate
CID 101127570
2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
CID 43288640
N'-benzyl-N'-methylethane-1,2-diamine
CID 3014812

Frequently Asked Questions

What is the IUPAC name of bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride?
The IUPAC name of bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride (CID 18944361) is bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride.
What is the SMILES notation for bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride?
The canonical SMILES for bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride is CN(CCCOC(=O)OCCCN(C)Cc1ccccc1)Cc1ccccc1.Cl.Cl.O.
What is the InChIKey of bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride?
The InChIKey is WMTFQPUTGXXKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3.2ClH.H2O/c1-24(19-21-11-5-3-6-12-21)15-9-17-27-23(26)28-18-10-16-25(2)20-22-13-7-4-8-14-22;;;/h3-8,11-14H,9-10,15-20H2,1-2H3;2*1H;1H2.
What are the key properties of bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride?
bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride has a molecular weight of 475.46 g/mol, XLogP of 4.20, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride is sourced from PubChem (CID 18944361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).