N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide

C25H31NO5 — CID 55447523

IUPACN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(C(NC(=O)c2oc3ccccc3c2COC)C(C)C)cc1OCC
InChIInChI=1S/C25H31NO5/c1-6-29-21-13-12-17(14-22(21)30-7-2)23(16(3)4)26-25(27)24-19(15-28-5)18-10-8-9-11-20(18)31-24/h8-14,16,23H,6-7,15H2,1-5H3,(H,26,27)
InChIKeyOUBWVEMGDPYNSQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.50
Rot. Bonds10

About N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide (PubChem CID 55447523) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
PubChem CID55447523
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(C(NC(=O)c2oc3ccccc3c2COC)C(C)C)cc1OCC
InChIInChI=1S/C25H31NO5/c1-6-29-21-13-12-17(14-22(21)30-7-2)23(16(3)4)26-25(27)24-19(15-28-5)18-10-8-9-11-20(18)31-24/h8-14,16,23H,6-7,15H2,1-5H3,(H,26,27)
InChIKeyOUBWVEMGDPYNSQ-UHFFFAOYSA-N
XLogP5.50
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(methoxymethyl)-N-(1-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide
CID 55335651
N-(2-ethoxyphenyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 7699468
(2S)-2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]-4-methylpentanoic acid
CID 119360844
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 51262699
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylbenzamide
CID 46649898
3-(methoxymethyl)-N-(1-pyridin-4-ylethyl)-1-benzofuran-2-carboxamide
CID 51148702
3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzofuran-2-carboxamide
CID 9089939
methyl 3-methyl-2-[[3-(phenoxymethyl)-1-benzofuran-2-carbonyl]amino]pentanoate
CID 112791595
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60551019
3-(phenoxymethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 7661645
N-tert-butyl-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 8779973
N-(2-methoxyethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 9205135

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide (CID 55447523) is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide is CCOc1ccc(C(NC(=O)c2oc3ccccc3c2COC)C(C)C)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide?
The InChIKey is OUBWVEMGDPYNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-6-29-21-13-12-17(14-22(21)30-7-2)23(16(3)4)26-25(27)24-19(15-28-5)18-10-8-9-11-20(18)31-24/h8-14,16,23H,6-7,15H2,1-5H3,(H,26,27).
What are the key properties of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide?
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55447523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).