1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea

C17H19N3O4 — CID 47028230

IUPAC1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea
SMILESCCN(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C17H19N3O4/c1-3-19(12-13-6-4-5-7-16(13)20(22)23)17(21)18-14-8-10-15(24-2)11-9-14/h4-11H,3,12H2,1-2H3,(H,18,21)
InChIKeyKAODNBPPTMGFNM-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.66
Rot. Bonds6

About 1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea

1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea (PubChem CID 47028230) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea
PubChem CID47028230
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea
SMILESCCN(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C17H19N3O4/c1-3-19(12-13-6-4-5-7-16(13)20(22)23)17(21)18-14-8-10-15(24-2)11-9-14/h4-11H,3,12H2,1-2H3,(H,18,21)
InChIKeyKAODNBPPTMGFNM-UHFFFAOYSA-N
XLogP3.66
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.66
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-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 111045160
N-(4-methoxyphenyl)-2-(8-nitronaphthalen-1-yl)acetamide
CID 10042619
3-(4-methoxyphenyl)-1,1-dipropylurea
CID 3574765
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
CID 17408467
N-[1-(4-methoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 51187449
3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 55762496
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
2-methyl-N-[4-(2-nitrophenoxy)phenyl]propanamide
CID 133348005
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 9094852

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea?
The IUPAC name of 1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea (CID 47028230) is 1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea?
The canonical SMILES for 1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea is CCN(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea?
The InChIKey is KAODNBPPTMGFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-19(12-13-6-4-5-7-16(13)20(22)23)17(21)18-14-8-10-15(24-2)11-9-14/h4-11H,3,12H2,1-2H3,(H,18,21).
What are the key properties of 1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea?
1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea has a molecular weight of 329.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea is sourced from PubChem (CID 47028230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).