3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide

C20H30N2O2 — CID 139882818

IUPAC3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide
SMILESCCCCCCCCN(C)C(=O)C=Cc1cc(C)cc(C(N)=O)c1
InChIInChI=1S/C20H30N2O2/c1-4-5-6-7-8-9-12-22(3)19(23)11-10-17-13-16(2)14-18(15-17)20(21)24/h10-11,13-15H,4-9,12H2,1-3H3,(H2,21,24)
InChIKeyAEYZDGUGURWNGP-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.93
Rot. Bonds10

About 3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide

3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide (PubChem CID 139882818) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide
PubChem CID139882818
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide
SMILESCCCCCCCCN(C)C(=O)C=Cc1cc(C)cc(C(N)=O)c1
InChIInChI=1S/C20H30N2O2/c1-4-5-6-7-8-9-12-22(3)19(23)11-10-17-13-16(2)14-18(15-17)20(21)24/h10-11,13-15H,4-9,12H2,1-3H3,(H2,21,24)
InChIKeyAEYZDGUGURWNGP-UHFFFAOYSA-N
XLogP3.93
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate
CID 139882777
(Z)-N'-hexyl-N'-methylbut-2-enediamide
CID 87339309
(E)-N-(5-hydroxypentyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 107202427
(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide
CID 82104135
(Z)-3-(3-amino-4-prop-2-enoxyphenyl)-N-butyl-N-methylprop-2-enamide
CID 82153524
ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate
CID 54012170
2-methyl-5-[methyl(pentyl)carbamoyl]furan-3-sulfonyl chloride
CID 65370536
(E)-3-(2-bromo-4-methylphenyl)-N-(5-hydroxypentyl)-N-methylprop-2-enamide
CID 107202605
calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
CID 101284638

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide (CID 139882818) is 3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide is CCCCCCCCN(C)C(=O)C=Cc1cc(C)cc(C(N)=O)c1.
What is the InChIKey of 3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is AEYZDGUGURWNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-4-5-6-7-8-9-12-22(3)19(23)11-10-17-13-16(2)14-18(15-17)20(21)24/h10-11,13-15H,4-9,12H2,1-3H3,(H2,21,24).
What are the key properties of 3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide?
3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 330.47 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 139882818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).