3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide

C24H28N2O4 — CID 139005777

IUPAC3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(CNC(=O)c2oc3ccccc3c2CN(C)C)c(OC2CCOC2)c1
InChIInChI=1S/C24H28N2O4/c1-16-8-9-17(22(12-16)29-18-10-11-28-15-18)13-25-24(27)23-20(14-26(2)3)19-6-4-5-7-21(19)30-23/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,25,27)
InChIKeyBVRXKKLBBLHIHK-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.90
Rot. Bonds7

About 3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide

3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 139005777) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID139005777
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(CNC(=O)c2oc3ccccc3c2CN(C)C)c(OC2CCOC2)c1
InChIInChI=1S/C24H28N2O4/c1-16-8-9-17(22(12-16)29-18-10-11-28-15-18)13-25-24(27)23-20(14-26(2)3)19-6-4-5-7-21(19)30-23/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,25,27)
InChIKeyBVRXKKLBBLHIHK-UHFFFAOYSA-N
XLogP3.90
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylamino)-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]acetamide;hydrochloride
CID 119812658
3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid
CID 120551363
N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]prop-2-enamide
CID 166406216
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-2-phenylacetamide;hydrochloride
CID 119340201
4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide
CID 97224334
2-amino-3-methoxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]propanamide
CID 120992488
cis-(1R,2S)-2-amino-N-[[4-methyl-2-[(3R)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 124697565
cis-(1R,3S)-3-amino-N-[[4-methyl-2-[(3R)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 124697586
trans-(1R,2R)-2-amino-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 125146337
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pentanamide;hydrochloride
CID 119340205
3-[[methyl(oxolan-3-yl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 82735781
3-[(dimethylamino)methyl]-N-[(1,5-dimethylpyrrol-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 71991550

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 139005777) is 3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide is Cc1ccc(CNC(=O)c2oc3ccccc3c2CN(C)C)c(OC2CCOC2)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is BVRXKKLBBLHIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16-8-9-17(22(12-16)29-18-10-11-28-15-18)13-25-24(27)23-20(14-26(2)3)19-6-4-5-7-21(19)30-23/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,25,27).
What are the key properties of 3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide?
3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 139005777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).