N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+)

C39H47NNbO2+ — CID 145462523

IUPACN-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+)
SMILES[CH2-]C.[CH2-]C.[CH2-]CCCN(CCc1ccc2ccccc2c1)C(=O)c1cc2cc(C)ccc2o1.[CH2-]c1cc(C)cc(C)c1.[Nb+5]
InChIInChI=1S/C26H26NO2.C9H11.2C2H5.Nb/c1-3-4-14-27(15-13-20-10-11-21-7-5-6-8-22(21)17-20)26(28)25-18-23-16-19(2)9-12-24(23)29-25;1-7-4-8(2)6-9(3)5-7;2*1-2;/h5-12,16-18H,1,3-4,13-15H2,2H3;4-6H,1H2,2-3H3;2*1H2,2H3;/q4*-1;+5
InChIKeyNNNFILMAVKXARO-UHFFFAOYSA-N
MW654.72 g/mol
LogP10.36
Rot. Bonds7

About N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+)

N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+) (PubChem CID 145462523) has the molecular formula C39H47NNbO2+ and a molecular weight of 654.72 g/mol. Its IUPAC name is N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+).

Molecular Properties

Compound NameN-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+)
PubChem CID145462523
Molecular FormulaC39H47NNbO2+
Molecular Weight654.72 g/mol
Exact Mass654.27
IUPAC NameN-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+)
SMILES[CH2-]C.[CH2-]C.[CH2-]CCCN(CCc1ccc2ccccc2c1)C(=O)c1cc2cc(C)ccc2o1.[CH2-]c1cc(C)cc(C)c1.[Nb+5]
InChIInChI=1S/C26H26NO2.C9H11.2C2H5.Nb/c1-3-4-14-27(15-13-20-10-11-21-7-5-6-8-22(21)17-20)26(28)25-18-23-16-19(2)9-12-24(23)29-25;1-7-4-8(2)6-9(3)5-7;2*1-2;/h5-12,16-18H,1,3-4,13-15H2,2H3;4-6H,1H2,2-3H3;2*1H2,2H3;/q4*-1;+5
InChIKeyNNNFILMAVKXARO-UHFFFAOYSA-N
XLogP10.36
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide
CID 145462524
4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781069
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5-methyl-1-benzofuran-2-carboxamide
CID 115772526
N-(3-aminopropyl)-N-(2-methoxyethyl)-1-benzofuran-2-carboxamide
CID 63287232
N-(2-bromoethyl)-N-ethyl-1-benzofuran-2-carboxamide
CID 80660638
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-5-methyl-1-benzofuran-2-carboxamide
CID 107493354
N,5-dimethyl-N-propyl-1-benzofuran-2-carboxamide
CID 177170487
N-(2-chloroethyl)-N,5-dimethyl-1-benzofuran-2-carboxamide
CID 63391619
N-benzyl-N-ethyl-1-benzofuran-2-carboxamide
CID 110698803
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-5-methyl-1-benzofuran-2-carboxamide
CID 110907473
4-(2-methyl-1-benzofuran-5-yl)butanoic acid
CID 83888027
4-(6-methylnaphthalen-2-yl)butanehydrazide
CID 116843668

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+)?
The IUPAC name of N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+) (CID 145462523) is N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+).
What is the SMILES notation for N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+)?
The canonical SMILES for N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+) is [CH2-]C.[CH2-]C.[CH2-]CCCN(CCc1ccc2ccccc2c1)C(=O)c1cc2cc(C)ccc2o1.[CH2-]c1cc(C)cc(C)c1.[Nb+5].
What is the InChIKey of N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+)?
The InChIKey is NNNFILMAVKXARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26NO2.C9H11.2C2H5.Nb/c1-3-4-14-27(15-13-20-10-11-21-7-5-6-8-22(21)17-20)26(28)25-18-23-16-19(2)9-12-24(23)29-25;1-7-4-8(2)6-9(3)5-7;2*1-2;/h5-12,16-18H,1,3-4,13-15H2,2H3;4-6H,1H2,2-3H3;2*1H2,2H3;/q4*-1;+5.
What are the key properties of N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+)?
N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+) has a molecular weight of 654.72 g/mol, XLogP of 10.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+) is sourced from PubChem (CID 145462523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).