4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide

C26H26N4O4 — CID 92999493

IUPAC4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCN([C@H](C)c4ccccc4)C3=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H26N4O4/c1-18-9-10-21(17-24(18)30(33)34)25(31)27-22-11-13-23(14-12-22)29-16-6-15-28(26(29)32)19(2)20-7-4-3-5-8-20/h3-5,7-14,17,19H,6,15-16H2,1-2H3,(H,27,31)/t19-/m1/s1
InChIKeyQYQPJINNRILNNT-LJQANCHMSA-N
MW458.52 g/mol
LogP5.55
Rot. Bonds6

About 4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide

4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 92999493) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide
PubChem CID92999493
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCN([C@H](C)c4ccccc4)C3=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H26N4O4/c1-18-9-10-21(17-24(18)30(33)34)25(31)27-22-11-13-23(14-12-22)29-16-6-15-28(26(29)32)19(2)20-7-4-3-5-8-20/h3-5,7-14,17,19H,6,15-16H2,1-2H3,(H,27,31)/t19-/m1/s1
InChIKeyQYQPJINNRILNNT-LJQANCHMSA-N
XLogP5.55
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 92999505
N-[4-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]cyclobutanecarboxamide
CID 42868642
(2S)-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]-2-phenylbutanamide
CID 92999502
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
4-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-nitrobenzamide
CID 21229734
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 17335340
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1333319
(3S)-N-(4-methyl-3-nitrophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004794
4-methyl-3-nitro-N-(5-oxo-1-phenylpyrrolidin-3-yl)benzamide
CID 18573302

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide (CID 92999493) is 4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCCN([C@H](C)c4ccccc4)C3=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide?
The InChIKey is QYQPJINNRILNNT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-18-9-10-21(17-24(18)30(33)34)25(31)27-22-11-13-23(14-12-22)29-16-6-15-28(26(29)32)19(2)20-7-4-3-5-8-20/h3-5,7-14,17,19H,6,15-16H2,1-2H3,(H,27,31)/t19-/m1/s1.
What are the key properties of 4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide?
4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 458.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 92999493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).