3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea

C20H25N3O4 — CID 51935266

IUPAC3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O4/c1-13-9-10-19(27-5)18(11-13)14(2)21-20(24)22(4)15(3)16-7-6-8-17(12-16)23(25)26/h6-12,14-15H,1-5H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyZGALPXSWUCNAAM-GJZGRUSLSA-N
MW371.44 g/mol
LogP4.38
Rot. Bonds6

About 3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea

3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea (PubChem CID 51935266) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea
PubChem CID51935266
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H25N3O4/c1-13-9-10-19(27-5)18(11-13)14(2)21-20(24)22(4)15(3)16-7-6-8-17(12-16)23(25)26/h6-12,14-15H,1-5H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyZGALPXSWUCNAAM-GJZGRUSLSA-N
XLogP4.38
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.38
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

1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methylurea
CID 30273311
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667928
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
CID 55696959
methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9262366
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46566213
4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 55408209
2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55878127
2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414141
3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
CID 94034612

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea?
The IUPAC name of 3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea (CID 51935266) is 3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea?
The canonical SMILES for 3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea is COc1ccc(C)cc1[C@H](C)NC(=O)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea?
The InChIKey is ZGALPXSWUCNAAM-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13-9-10-19(27-5)18(11-13)14(2)21-20(24)22(4)15(3)16-7-6-8-17(12-16)23(25)26/h6-12,14-15H,1-5H3,(H,21,24)/t14-,15-/m0/s1.
What are the key properties of 3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea?
3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea has a molecular weight of 371.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 51935266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).