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

C28H31N3O2 — CID 42868626

IUPACN-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1ccc(N2CCCN(Cc3ccc(C)cc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-3-26(23-8-5-4-6-9-23)27(32)29-24-14-16-25(17-15-24)31-19-7-18-30(28(31)33)20-22-12-10-21(2)11-13-22/h4-6,8-17,26H,3,7,18-20H2,1-2H3,(H,29,32)
InChIKeyUGAFAZFNEVMSFP-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.96
Rot. Bonds7

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

N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide (PubChem CID 42868626) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
PubChem CID42868626
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
SMILESCCC(C(=O)Nc1ccc(N2CCCN(Cc3ccc(C)cc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-3-26(23-8-5-4-6-9-23)27(32)29-24-14-16-25(17-15-24)31-19-7-18-30(28(31)33)20-22-12-10-21(2)11-13-22/h4-6,8-17,26H,3,7,18-20H2,1-2H3,(H,29,32)
InChIKeyUGAFAZFNEVMSFP-UHFFFAOYSA-N
XLogP5.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide with MolForge

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Related Compounds

N-[3-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
CID 46070075
(2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
CID 92999502
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
4-chloro-N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 42849031
N-[4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 42869133
N-(2-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50754330
4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)-N-phenylbenzamide
CID 50754409
(2S)-N-[5-methyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
CID 92999639
N-[4-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide
CID 42849009
N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197
N,2-bis(4-methylphenyl)butanamide
CID 2750915
1-[4-(3-benzyl-2-oxo-1,3-diazinan-1-yl)phenyl]-3-(3-methoxyphenyl)urea
CID 46070693

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
The IUPAC name of N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide (CID 42868626) is N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide.
What is the SMILES notation for N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
The canonical SMILES for N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide is CCC(C(=O)Nc1ccc(N2CCCN(Cc3ccc(C)cc3)C2=O)cc1)c1ccccc1.
What is the InChIKey of N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
The InChIKey is UGAFAZFNEVMSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-26(23-8-5-4-6-9-23)27(32)29-24-14-16-25(17-15-24)31-19-7-18-30(28(31)33)20-22-12-10-21(2)11-13-22/h4-6,8-17,26H,3,7,18-20H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide?
N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide has a molecular weight of 441.58 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 42868626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).