acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium

C28H39N2O3+ — CID 173355810

IUPACacetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium
SMILESCC(=O)OCCCN(C)Cc1ccc(C2CCC([NH+](Cc3ccccc3)C(C)=O)CC2)cc1
InChIInChI=1S/C28H38N2O3/c1-22(31)30(21-24-8-5-4-6-9-24)28-16-14-27(15-17-28)26-12-10-25(11-13-26)20-29(3)18-7-19-33-23(2)32/h4-6,8-13,27-28H,7,14-21H2,1-3H3/p+1
InChIKeySCMRZCCBAFJJLN-UHFFFAOYSA-O
MW451.63 g/mol
LogP3.73
Rot. Bonds10

About acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium

acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium (PubChem CID 173355810) has the molecular formula C28H39N2O3+ and a molecular weight of 451.63 g/mol. Its IUPAC name is acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium.

Molecular Properties

Compound Nameacetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium
PubChem CID173355810
Molecular FormulaC28H39N2O3+
Molecular Weight451.63 g/mol
Exact Mass451.30
IUPAC Nameacetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium
SMILESCC(=O)OCCCN(C)Cc1ccc(C2CCC([NH+](Cc3ccccc3)C(C)=O)CC2)cc1
InChIInChI=1S/C28H38N2O3/c1-22(31)30(21-24-8-5-4-6-9-24)28-16-14-27(15-17-28)26-12-10-25(11-13-26)20-29(3)18-7-19-33-23(2)32/h4-6,8-13,27-28H,7,14-21H2,1-3H3/p+1
InChIKeySCMRZCCBAFJJLN-UHFFFAOYSA-O
XLogP3.73
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[4-[(4-chlorobenzoyl)-methylamino]cyclohexyl]phenyl]methyl-methylamino]propyl acetate
CID 54152727
bis[3-[benzyl(methyl)amino]propyl] carbonate
CID 18944362
bis[3-[benzyl(methyl)amino]propyl] carbonate;hydrate;dihydrochloride
CID 18944361
3-(N-benzylanilino)propyl acetate
CID 54183872
acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70238772
N-benzyl-N-[4-[4-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-4-phenylbut-3-enamide
CID 54033723
N-benzyl-3-[4-(3,4-dichlorocyclopentyl)phenyl]-N-methylpropan-1-amine
CID 70241098
N-[3-[benzyl(methyl)amino]propyl]-N-methylacetamide
CID 71063617
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
N'-benzyl-N-(cyclobutylmethyl)-N'-methylpropane-1,3-diamine
CID 65459626

Frequently Asked Questions

What is the IUPAC name of acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium?
The IUPAC name of acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium (CID 173355810) is acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium.
What is the SMILES notation for acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium?
The canonical SMILES for acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium is CC(=O)OCCCN(C)Cc1ccc(C2CCC([NH+](Cc3ccccc3)C(C)=O)CC2)cc1.
What is the InChIKey of acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium?
The InChIKey is SCMRZCCBAFJJLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H38N2O3/c1-22(31)30(21-24-8-5-4-6-9-24)28-16-14-27(15-17-28)26-12-10-25(11-13-26)20-29(3)18-7-19-33-23(2)32/h4-6,8-13,27-28H,7,14-21H2,1-3H3/p+1.
What are the key properties of acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium?
acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium has a molecular weight of 451.63 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-[4-[4-[[3-acetyloxypropyl(methyl)amino]methyl]phenyl]cyclohexyl]-benzylazanium is sourced from PubChem (CID 173355810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).