benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium

C26H33N2O3+ — CID 7218719

IUPACbenzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium
SMILESCCCCCNC(=O)c1ccc(C[NH+](Cc2ccccc2)Cc2ccc(OC)cc2)o1
InChIInChI=1S/C26H32N2O3/c1-3-4-8-17-27-26(29)25-16-15-24(31-25)20-28(18-21-9-6-5-7-10-21)19-22-11-13-23(30-2)14-12-22/h5-7,9-16H,3-4,8,17-20H2,1-2H3,(H,27,29)/p+1
InChIKeyLRVUESMGPROJHU-UHFFFAOYSA-O
MW421.56 g/mol
LogP3.99
Rot. Bonds12

About benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium

benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium (PubChem CID 7218719) has the molecular formula C26H33N2O3+ and a molecular weight of 421.56 g/mol. Its IUPAC name is benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium.

Molecular Properties

Compound Namebenzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium
PubChem CID7218719
Molecular FormulaC26H33N2O3+
Molecular Weight421.56 g/mol
Exact Mass421.25
IUPAC Namebenzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium
SMILESCCCCCNC(=O)c1ccc(C[NH+](Cc2ccccc2)Cc2ccc(OC)cc2)o1
InChIInChI=1S/C26H32N2O3/c1-3-4-8-17-27-26(29)25-16-15-24(31-25)20-28(18-21-9-6-5-7-10-21)19-22-11-13-23(30-2)14-12-22/h5-7,9-16H,3-4,8,17-20H2,1-2H3,(H,27,29)/p+1
InChIKeyLRVUESMGPROJHU-UHFFFAOYSA-O
XLogP3.99
TPSA55.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[[5-(2-methoxyethylcarbamoyl)furan-2-yl]methyl]-[(3-methoxyphenyl)methyl]azanium
CID 7296563
benzyl-[(4-methoxyphenyl)methyl]-[[5-[[(2S)-3-methylbutan-2-yl]carbamoyl]furan-2-yl]methyl]azanium
CID 7417814
1,3-benzodioxol-5-ylmethyl-benzyl-[[5-(propylcarbamoyl)furan-2-yl]methyl]azanium
CID 7271455
5-(aminomethyl)-N-octylfuran-2-carboxamide
CID 115567865
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
4-methoxy-N-pentylbenzamide
CID 3113360
[5-[[(2S)-butan-2-yl]carbamoyl]furan-2-yl]methyl-[(3-fluorophenyl)methyl]-[(4-methoxyphenyl)methyl]azanium
CID 6973540
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
N-butyl-5-phenoxyfuran-2-carboxamide
CID 127265058
5-[(3,5-dimethylphenoxy)methyl]-N-hexylfuran-2-carboxamide
CID 19463237
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703

Frequently Asked Questions

What is the IUPAC name of benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium?
The IUPAC name of benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium (CID 7218719) is benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium.
What is the SMILES notation for benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium?
The canonical SMILES for benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium is CCCCCNC(=O)c1ccc(C[NH+](Cc2ccccc2)Cc2ccc(OC)cc2)o1.
What is the InChIKey of benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium?
The InChIKey is LRVUESMGPROJHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N2O3/c1-3-4-8-17-27-26(29)25-16-15-24(31-25)20-28(18-21-9-6-5-7-10-21)19-22-11-13-23(30-2)14-12-22/h5-7,9-16H,3-4,8,17-20H2,1-2H3,(H,27,29)/p+1.
What are the key properties of benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium?
benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium has a molecular weight of 421.56 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4-methoxyphenyl)methyl]-[[5-(pentylcarbamoyl)furan-2-yl]methyl]azanium is sourced from PubChem (CID 7218719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).