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

C16H17N3O4 — CID 17408467

IUPAC1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
SMILESCOc1ccc(CN(C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-18(11-12-7-9-13(23-2)10-8-12)16(20)17-14-5-3-4-6-15(14)19(21)22/h3-10H,11H2,1-2H3,(H,17,20)
InChIKeyRQVKWKFBTGUSIU-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.27
Rot. Bonds5

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

1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea (PubChem CID 17408467) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
PubChem CID17408467
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea
SMILESCOc1ccc(CN(C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-18(11-12-7-9-13(23-2)10-8-12)16(20)17-14-5-3-4-6-15(14)19(21)22/h3-10H,11H2,1-2H3,(H,17,20)
InChIKeyRQVKWKFBTGUSIU-UHFFFAOYSA-N
XLogP3.27
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.27
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

3-[2-(dimethylamino)phenyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86988400
N-[2-(4-methoxyphenyl)ethyl]-N'-(2-nitrophenyl)oxamide
CID 7585365
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2534565
3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135949290
1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178
3-(2-methoxyphenyl)-1-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 55570707
1-[(4-bromophenyl)methyl]-3-(2-methoxyphenyl)-1-methylurea
CID 31770982
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide
CID 51328603
3-(4-aminophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 61418141
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea (CID 17408467) is 1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea is COc1ccc(CN(C)C(=O)Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea?
The InChIKey is RQVKWKFBTGUSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-18(11-12-7-9-13(23-2)10-8-12)16(20)17-14-5-3-4-6-15(14)19(21)22/h3-10H,11H2,1-2H3,(H,17,20).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea?
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea has a molecular weight of 315.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-nitrophenyl)urea is sourced from PubChem (CID 17408467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).