N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide

C25H36N2O3 — CID 166768063

IUPACN-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide
SMILESC=C(NC(CCC(C)C)C(=O)CC)C(CC(C)C)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H36N2O3/c1-7-22(28)20(13-12-16(2)3)26-18(6)21(14-17(4)5)27-25(29)24-15-19-10-8-9-11-23(19)30-24/h8-11,15-17,20-21,26H,6-7,12-14H2,1-5H3,(H,27,29)
InChIKeyZITWKZWNRKZHDZ-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.46
Rot. Bonds12

About N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide

N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 166768063) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide
PubChem CID166768063
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC NameN-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide
SMILESC=C(NC(CCC(C)C)C(=O)CC)C(CC(C)C)NC(=O)c1cc2ccccc2o1
InChIInChI=1S/C25H36N2O3/c1-7-22(28)20(13-12-16(2)3)26-18(6)21(14-17(4)5)27-25(29)24-15-19-10-8-9-11-23(19)30-24/h8-11,15-17,20-21,26H,6-7,12-14H2,1-5H3,(H,27,29)
InChIKeyZITWKZWNRKZHDZ-UHFFFAOYSA-N
XLogP5.46
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-[5-methyl-2-(3-oxooctan-4-ylamino)hex-1-en-3-yl]-1-benzofuran-2-carboxamide
CID 156865073
N-(1-amino-4-methylpentan-2-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119585558
N-[(2S)-1-[[4-(2-hydroxyphenoxy)-3-oxobut-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 11396766
N-(4-aminopentan-2-yl)-1-benzofuran-2-carboxamide
CID 113376830
methyl 2-(1-benzofuran-2-carbonylamino)-3-hydroxypropanoate
CID 43405796
N-[2-(2-hydroxyethyl)-4-methylpentyl]-1-benzofuran-2-carboxamide
CID 111662507
N-(1-hydroxy-4-methylpentan-3-yl)-1-benzofuran-2-carboxamide
CID 103751093
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-1-benzofuran-2-carboxamide
CID 9049628

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide (CID 166768063) is N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide is C=C(NC(CCC(C)C)C(=O)CC)C(CC(C)C)NC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is ZITWKZWNRKZHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-7-22(28)20(13-12-16(2)3)26-18(6)21(14-17(4)5)27-25(29)24-15-19-10-8-9-11-23(19)30-24/h8-11,15-17,20-21,26H,6-7,12-14H2,1-5H3,(H,27,29).
What are the key properties of N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide?
N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 412.57 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-[(7-methyl-3-oxooctan-4-yl)amino]hex-1-en-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166768063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).