N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline

C24H21N5O2 — CID 175087456

IUPACN-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline
SMILESCNc1cccc(-c2cc(COc3ccccc3Cc3nn[nH]n3)cc3ccoc23)c1
InChIInChI=1S/C24H21N5O2/c1-25-20-7-4-6-17(13-20)21-12-16(11-19-9-10-30-24(19)21)15-31-22-8-3-2-5-18(22)14-23-26-28-29-27-23/h2-13,25H,14-15H2,1H3,(H,26,27,28,29)
InChIKeyHYRGVCZAPLVENO-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.82
Rot. Bonds7

About N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline

N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline (PubChem CID 175087456) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline.

Molecular Properties

Compound NameN-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline
PubChem CID175087456
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC NameN-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline
SMILESCNc1cccc(-c2cc(COc3ccccc3Cc3nn[nH]n3)cc3ccoc23)c1
InChIInChI=1S/C24H21N5O2/c1-25-20-7-4-6-17(13-20)21-12-16(11-19-9-10-30-24(19)21)15-31-22-8-3-2-5-18(22)14-23-26-28-29-27-23/h2-13,25H,14-15H2,1H3,(H,26,27,28,29)
InChIKeyHYRGVCZAPLVENO-UHFFFAOYSA-N
XLogP4.82
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[5-[(2-ethylphenoxy)methyl]-1-benzofuran-7-yl]-1-methylisoquinoline
CID 153350819
2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560902
methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 156724643
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560214
methyl 2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]benzoate
CID 139560996
4-tert-butyl-2-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-2-yl]-1,3-thiazole
CID 19092725
2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559780
sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 157324414
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[[7-[6-(2-aminoethyl)-2-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560183
ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 156724985

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline?
The IUPAC name of N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline (CID 175087456) is N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline.
What is the SMILES notation for N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline?
The canonical SMILES for N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline is CNc1cccc(-c2cc(COc3ccccc3Cc3nn[nH]n3)cc3ccoc23)c1.
What is the InChIKey of N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline?
The InChIKey is HYRGVCZAPLVENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-25-20-7-4-6-17(13-20)21-12-16(11-19-9-10-30-24(19)21)15-31-22-8-3-2-5-18(22)14-23-26-28-29-27-23/h2-13,25H,14-15H2,1H3,(H,26,27,28,29).
What are the key properties of N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline?
N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline has a molecular weight of 411.47 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-[[2-(2H-tetrazol-5-ylmethyl)phenoxy]methyl]-1-benzofuran-7-yl]aniline is sourced from PubChem (CID 175087456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).