3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C26H29N3O2 — CID 134808869

IUPAC3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CCCCc2ccccc2)COc2ccc(C(=O)NCc3cccnc3)cc2N1
InChIInChI=1S/C26H29N3O2/c1-26(14-6-5-10-20-8-3-2-4-9-20)19-31-24-13-12-22(16-23(24)29-26)25(30)28-18-21-11-7-15-27-17-21/h2-4,7-9,11-13,15-17,29H,5-6,10,14,18-19H2,1H3,(H,28,30)
InChIKeyKQWBTRKHFVSIEC-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.99
Rot. Bonds8

About 3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134808869) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134808869
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CCCCc2ccccc2)COc2ccc(C(=O)NCc3cccnc3)cc2N1
InChIInChI=1S/C26H29N3O2/c1-26(14-6-5-10-20-8-3-2-4-9-20)19-31-24-13-12-22(16-23(24)29-26)25(30)28-18-21-11-7-15-27-17-21/h2-4,7-9,11-13,15-17,29H,5-6,10,14,18-19H2,1H3,(H,28,30)
InChIKeyKQWBTRKHFVSIEC-UHFFFAOYSA-N
XLogP4.99
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134808869) is 3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(CCCCc2ccccc2)COc2ccc(C(=O)NCc3cccnc3)cc2N1.
What is the InChIKey of 3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is KQWBTRKHFVSIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-26(14-6-5-10-20-8-3-2-4-9-20)19-31-24-13-12-22(16-23(24)29-26)25(30)28-18-21-11-7-15-27-17-21/h2-4,7-9,11-13,15-17,29H,5-6,10,14,18-19H2,1H3,(H,28,30).
What are the key properties of 3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-phenylbutyl)-N-(pyridin-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134808869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).