4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide

C27H29N3O3 — CID 46070214

IUPAC4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H29N3O3/c1-19-5-8-21(9-6-19)18-29-15-4-16-30(27(29)32)25-14-7-20(2)17-24(25)28-26(31)22-10-12-23(33-3)13-11-22/h5-14,17H,4,15-16,18H2,1-3H3,(H,28,31)
InChIKeyJMPUMKYAEWGETG-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.40
Rot. Bonds6

About 4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide

4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 46070214) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
PubChem CID46070214
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C27H29N3O3/c1-19-5-8-21(9-6-19)18-29-15-4-16-30(27(29)32)25-14-7-20(2)17-24(25)28-26(31)22-10-12-23(33-3)13-11-22/h5-14,17H,4,15-16,18H2,1-3H3,(H,28,31)
InChIKeyJMPUMKYAEWGETG-UHFFFAOYSA-N
XLogP5.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?
The IUPAC name of 4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (CID 46070214) is 4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is COc1ccc(C(=O)Nc2cc(C)ccc2N2CCCN(Cc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?
The InChIKey is JMPUMKYAEWGETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-5-8-21(9-6-19)18-29-15-4-16-30(27(29)32)25-14-7-20(2)17-24(25)28-26(31)22-10-12-23(33-3)13-11-22/h5-14,17H,4,15-16,18H2,1-3H3,(H,28,31).
What are the key properties of 4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?
4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 46070214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).