N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide

C34H39N3O4 — CID 46885249

IUPACN-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide
SMILESCNC(=O)c1ccc(C(OCCCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H39N3O4/c1-26-25-37(33(40)36-31(26)38)23-13-5-3-4-6-14-24-41-34(28-15-9-7-10-16-28,29-17-11-8-12-18-29)30-21-19-27(20-22-30)32(39)35-2/h7-12,15-22,25H,3-6,13-14,23-24H2,1-2H3,(H,35,39)(H,36,38,40)
InChIKeyDCWTXUPXSKUDBK-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.55
Rot. Bonds14

About N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide

N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide (PubChem CID 46885249) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide
PubChem CID46885249
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC NameN-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide
SMILESCNC(=O)c1ccc(C(OCCCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H39N3O4/c1-26-25-37(33(40)36-31(26)38)23-13-5-3-4-6-14-24-41-34(28-15-9-7-10-16-28,29-17-11-8-12-18-29)30-21-19-27(20-22-30)32(39)35-2/h7-12,15-22,25H,3-6,13-14,23-24H2,1-2H3,(H,35,39)(H,36,38,40)
InChIKeyDCWTXUPXSKUDBK-UHFFFAOYSA-N
XLogP5.55
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide?
The IUPAC name of N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide (CID 46885249) is N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide.
What is the SMILES notation for N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide?
The canonical SMILES for N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide is CNC(=O)c1ccc(C(OCCCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide?
The InChIKey is DCWTXUPXSKUDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-26-25-37(33(40)36-31(26)38)23-13-5-3-4-6-14-24-41-34(28-15-9-7-10-16-28,29-17-11-8-12-18-29)30-21-19-27(20-22-30)32(39)35-2/h7-12,15-22,25H,3-6,13-14,23-24H2,1-2H3,(H,35,39)(H,36,38,40).
What are the key properties of N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide?
N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide has a molecular weight of 553.70 g/mol, XLogP of 5.55, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[8-(5-methyl-2,4-dioxopyrimidin-1-yl)octoxy-diphenylmethyl]benzamide is sourced from PubChem (CID 46885249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).