2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide

C25H39N3O4 — CID 140667230

IUPAC2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
SMILESCC(=NOCC1CCOCC1)c1ccc(OC(C)(C)C(=O)NCC2CCN(C)CC2)cc1
InChIInChI=1S/C25H39N3O4/c1-19(27-31-18-21-11-15-30-16-12-21)22-5-7-23(8-6-22)32-25(2,3)24(29)26-17-20-9-13-28(4)14-10-20/h5-8,20-21H,9-18H2,1-4H3,(H,26,29)
InChIKeyBYXILGZGTAVPDT-UHFFFAOYSA-N
MW445.60 g/mol
LogP3.47
Rot. Bonds9

About 2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide

2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide (PubChem CID 140667230) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
PubChem CID140667230
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
SMILESCC(=NOCC1CCOCC1)c1ccc(OC(C)(C)C(=O)NCC2CCN(C)CC2)cc1
InChIInChI=1S/C25H39N3O4/c1-19(27-31-18-21-11-15-30-16-12-21)22-5-7-23(8-6-22)32-25(2,3)24(29)26-17-20-9-13-28(4)14-10-20/h5-8,20-21H,9-18H2,1-4H3,(H,26,29)
InChIKeyBYXILGZGTAVPDT-UHFFFAOYSA-N
XLogP3.47
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide?
The IUPAC name of 2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide (CID 140667230) is 2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide.
What is the SMILES notation for 2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide?
The canonical SMILES for 2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide is CC(=NOCC1CCOCC1)c1ccc(OC(C)(C)C(=O)NCC2CCN(C)CC2)cc1.
What is the InChIKey of 2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide?
The InChIKey is BYXILGZGTAVPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-19(27-31-18-21-11-15-30-16-12-21)22-5-7-23(8-6-22)32-25(2,3)24(29)26-17-20-9-13-28(4)14-10-20/h5-8,20-21H,9-18H2,1-4H3,(H,26,29).
What are the key properties of 2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide?
2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide has a molecular weight of 445.60 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[C-methyl-N-(oxan-4-ylmethoxy)carbonimidoyl]phenoxy]-N-[(1-methylpiperidin-4-yl)methyl]propanamide is sourced from PubChem (CID 140667230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).