[2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate

C25H25N3O6 — CID 174670819

IUPAC[2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate
SMILESCc1ccc(NC(=O)c2ccc(Oc3ccc(CC(C)(C)OC(N)=O)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H25N3O6/c1-16-4-9-19(10-5-16)27-23(29)18-8-13-22(21(14-18)28(31)32)33-20-11-6-17(7-12-20)15-25(2,3)34-24(26)30/h4-14H,15H2,1-3H3,(H2,26,30)(H,27,29)
InChIKeyOCNSQQKVPHUDJQ-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.36
Rot. Bonds8

About [2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate

[2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate (PubChem CID 174670819) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate.

Molecular Properties

Compound Name[2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate
PubChem CID174670819
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name[2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate
SMILESCc1ccc(NC(=O)c2ccc(Oc3ccc(CC(C)(C)OC(N)=O)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H25N3O6/c1-16-4-9-19(10-5-16)27-23(29)18-8-13-22(21(14-18)28(31)32)33-20-11-6-17(7-12-20)15-25(2,3)34-24(26)30/h4-14H,15H2,1-3H3,(H2,26,30)(H,27,29)
InChIKeyOCNSQQKVPHUDJQ-UHFFFAOYSA-N
XLogP5.36
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 24636983
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
[4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid
CID 141181390
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-[4-(2-nitrophenoxy)phenyl]benzamide
CID 9110945
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate?
The IUPAC name of [2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate (CID 174670819) is [2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate.
What is the SMILES notation for [2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate?
The canonical SMILES for [2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate is Cc1ccc(NC(=O)c2ccc(Oc3ccc(CC(C)(C)OC(N)=O)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate?
The InChIKey is OCNSQQKVPHUDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-16-4-9-19(10-5-16)27-23(29)18-8-13-22(21(14-18)28(31)32)33-20-11-6-17(7-12-20)15-25(2,3)34-24(26)30/h4-14H,15H2,1-3H3,(H2,26,30)(H,27,29).
What are the key properties of [2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate?
[2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate has a molecular weight of 463.49 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[4-[4-[(4-methylphenyl)carbamoyl]-2-nitrophenoxy]phenyl]propan-2-yl] carbamate is sourced from PubChem (CID 174670819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).