1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea

C16H17N3O4 — CID 108879061

IUPAC1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea
SMILESCc1ccc(OCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H17N3O4/c1-11-6-7-15(8-12(11)2)23-10-17-16(20)18-13-4-3-5-14(9-13)19(21)22/h3-9H,10H2,1-2H3,(H2,17,18,20)
InChIKeySLZJYMGASXQHCQ-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.37
Rot. Bonds5

About 1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea

1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea (PubChem CID 108879061) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea
PubChem CID108879061
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea
SMILESCc1ccc(OCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H17N3O4/c1-11-6-7-15(8-12(11)2)23-10-17-16(20)18-13-4-3-5-14(9-13)19(21)22/h3-9H,10H2,1-2H3,(H2,17,18,20)
InChIKeySLZJYMGASXQHCQ-UHFFFAOYSA-N
XLogP3.37
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
1-[(3,4-dimethylphenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108879253
N-[(3,4-dimethylphenyl)carbamoyl]-2-(3-nitroanilino)acetamide
CID 9274168
1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
CID 108882747
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea
CID 108879109
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
2-[4-[(3,4-dimethylphenoxy)methylcarbamoylamino]phenyl]acetic acid
CID 108879120
1-[(3,4-dimethylphenoxy)methyl]-3-(6-methyl-2-pyridinyl)urea
CID 108879152
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea (CID 108879061) is 1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea is Cc1ccc(OCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea?
The InChIKey is SLZJYMGASXQHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-11-6-7-15(8-12(11)2)23-10-17-16(20)18-13-4-3-5-14(9-13)19(21)22/h3-9H,10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea?
1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea has a molecular weight of 315.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 108879061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).