N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

C21H26N2O3 — CID 110280231

IUPACN-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESC=CCN(CC=C)C(=O)C(C)NC(=O)c1oc2cc(C)c(C)cc2c1C
InChIInChI=1S/C21H26N2O3/c1-7-9-23(10-8-2)21(25)16(6)22-20(24)19-15(5)17-11-13(3)14(4)12-18(17)26-19/h7-8,11-12,16H,1-2,9-10H2,3-6H3,(H,22,24)
InChIKeyZMBHRPCSKSLICA-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.68
Rot. Bonds7

About N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 110280231) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
PubChem CID110280231
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESC=CCN(CC=C)C(=O)C(C)NC(=O)c1oc2cc(C)c(C)cc2c1C
InChIInChI=1S/C21H26N2O3/c1-7-9-23(10-8-2)21(25)16(6)22-20(24)19-15(5)17-11-13(3)14(4)12-18(17)26-19/h7-8,11-12,16H,1-2,9-10H2,3-6H3,(H,22,24)
InChIKeyZMBHRPCSKSLICA-UHFFFAOYSA-N
XLogP3.68
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-5-chloro-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 110280223
N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 110280216
N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 110280110
N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-2-chloro-6-fluorobenzamide
CID 110280328
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1304537
N-[[1-(hydroxymethyl)cyclobutyl]methyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 91954352
N-[[4-[(dimethylamino)methyl]oxan-4-yl]methyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 91957431
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55305723
5-chloro-3-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1-benzofuran-2-carboxamide
CID 110280522
5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide
CID 16561047
N-(2-hydroxyethyl)-3-methyl-N-prop-2-enyl-1-benzofuran-2-carboxamide
CID 115776106

Frequently Asked Questions

What is the IUPAC name of N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (CID 110280231) is N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is C=CCN(CC=C)C(=O)C(C)NC(=O)c1oc2cc(C)c(C)cc2c1C.
What is the InChIKey of N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is ZMBHRPCSKSLICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-7-9-23(10-8-2)21(25)16(6)22-20(24)19-15(5)17-11-13(3)14(4)12-18(17)26-19/h7-8,11-12,16H,1-2,9-10H2,3-6H3,(H,22,24).
What are the key properties of N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[bis(prop-2-enyl)amino]-1-oxopropan-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 110280231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).