N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide

C23H32N2O4 — CID 145437702

IUPACN-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide
SMILESC=C/C=C(\C=C(/C)c1ccccc1C(=O)NC(CC)C(=O)N(C)OC)OCCC
InChIInChI=1S/C23H32N2O4/c1-7-12-18(29-15-8-2)16-17(4)19-13-10-11-14-20(19)22(26)24-21(9-3)23(27)25(5)28-6/h7,10-14,16,21H,1,8-9,15H2,2-6H3,(H,24,26)/b17-16+,18-12+
InChIKeyNKTZWFUUOHDGNQ-QKOXZUTBSA-N
MW400.52 g/mol
LogP4.11
Rot. Bonds11

About N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide

N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide (PubChem CID 145437702) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide
PubChem CID145437702
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC NameN-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide
SMILESC=C/C=C(\C=C(/C)c1ccccc1C(=O)NC(CC)C(=O)N(C)OC)OCCC
InChIInChI=1S/C23H32N2O4/c1-7-12-18(29-15-8-2)16-17(4)19-13-10-11-14-20(19)22(26)24-21(9-3)23(27)25(5)28-6/h7,10-14,16,21H,1,8-9,15H2,2-6H3,(H,24,26)/b17-16+,18-12+
InChIKeyNKTZWFUUOHDGNQ-QKOXZUTBSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide?
The IUPAC name of N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide (CID 145437702) is N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide.
What is the SMILES notation for N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide?
The canonical SMILES for N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide is C=C/C=C(\C=C(/C)c1ccccc1C(=O)NC(CC)C(=O)N(C)OC)OCCC.
What is the InChIKey of N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide?
The InChIKey is NKTZWFUUOHDGNQ-QKOXZUTBSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-7-12-18(29-15-8-2)16-17(4)19-13-10-11-14-20(19)22(26)24-21(9-3)23(27)25(5)28-6/h7,10-14,16,21H,1,8-9,15H2,2-6H3,(H,24,26)/b17-16+,18-12+.
What are the key properties of N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide?
N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide has a molecular weight of 400.52 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[methoxy(methyl)amino]-1-oxobutan-2-yl]-2-[(2E,4E)-4-propoxyhepta-2,4,6-trien-2-yl]benzamide is sourced from PubChem (CID 145437702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).