5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide

C29H39N3O4 — CID 171705805

IUPAC5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2cc3cc(NC(=O)N(CCC(C)C)CCC(C)C)ccc3o2)cc1
InChIInChI=1S/C29H39N3O4/c1-20(2)13-15-32(16-14-21(3)4)29(34)30-24-9-12-26-23(17-24)18-27(36-26)28(33)31(5)19-22-7-10-25(35-6)11-8-22/h7-12,17-18,20-21H,13-16,19H2,1-6H3,(H,30,34)
InChIKeyGAHGWHMPPDASKD-UHFFFAOYSA-N
MW493.65 g/mol
LogP6.64
Rot. Bonds11

About 5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide

5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide (PubChem CID 171705805) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
PubChem CID171705805
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2cc3cc(NC(=O)N(CCC(C)C)CCC(C)C)ccc3o2)cc1
InChIInChI=1S/C29H39N3O4/c1-20(2)13-15-32(16-14-21(3)4)29(34)30-24-9-12-26-23(17-24)18-27(36-26)28(33)31(5)19-22-7-10-25(35-6)11-8-22/h7-12,17-18,20-21H,13-16,19H2,1-6H3,(H,30,34)
InChIKeyGAHGWHMPPDASKD-UHFFFAOYSA-N
XLogP6.64
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide (CID 171705805) is 5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide is COc1ccc(CN(C)C(=O)c2cc3cc(NC(=O)N(CCC(C)C)CCC(C)C)ccc3o2)cc1.
What is the InChIKey of 5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide?
The InChIKey is GAHGWHMPPDASKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-20(2)13-15-32(16-14-21(3)4)29(34)30-24-9-12-26-23(17-24)18-27(36-26)28(33)31(5)19-22-7-10-25(35-6)11-8-22/h7-12,17-18,20-21H,13-16,19H2,1-6H3,(H,30,34).
What are the key properties of 5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide?
5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(3-methylbutyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-N-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 171705805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).