N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide

C21H34N2O5 — CID 90879870

IUPACN-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide
SMILESCOc1c(C)c(C=C(C)C(=O)NCCCCCCN)c(OC)c(OC)c1OC
InChIInChI=1S/C21H34N2O5/c1-14(21(24)23-12-10-8-7-9-11-22)13-16-15(2)17(25-3)19(27-5)20(28-6)18(16)26-4/h13H,7-12,22H2,1-6H3,(H,23,24)
InChIKeyXWLKXKIZIOPPFB-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.07
Rot. Bonds12

About N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide

N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide (PubChem CID 90879870) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide
PubChem CID90879870
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC NameN-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide
SMILESCOc1c(C)c(C=C(C)C(=O)NCCCCCCN)c(OC)c(OC)c1OC
InChIInChI=1S/C21H34N2O5/c1-14(21(24)23-12-10-8-7-9-11-22)13-16-15(2)17(25-3)19(27-5)20(28-6)18(16)26-4/h13H,7-12,22H2,1-6H3,(H,23,24)
InChIKeyXWLKXKIZIOPPFB-UHFFFAOYSA-N
XLogP3.07
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide?
The IUPAC name of N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide (CID 90879870) is N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide?
The canonical SMILES for N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide is COc1c(C)c(C=C(C)C(=O)NCCCCCCN)c(OC)c(OC)c1OC.
What is the InChIKey of N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide?
The InChIKey is XWLKXKIZIOPPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-14(21(24)23-12-10-8-7-9-11-22)13-16-15(2)17(25-3)19(27-5)20(28-6)18(16)26-4/h13H,7-12,22H2,1-6H3,(H,23,24).
What are the key properties of N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide?
N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide has a molecular weight of 394.51 g/mol, XLogP of 3.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-2-methyl-3-(2,3,4,5-tetramethoxy-6-methylphenyl)prop-2-enamide is sourced from PubChem (CID 90879870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).