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

C15H15N3O4 — CID 2943938

IUPAC1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15N3O4/c1-22-14-8-2-11(3-9-14)10-16-15(19)17-12-4-6-13(7-5-12)18(20)21/h2-9H,10H2,1H3,(H2,16,17,19)
InChIKeyWGKRSAYSEQRTLR-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.93
Rot. Bonds5

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

1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea (PubChem CID 2943938) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea
PubChem CID2943938
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea
SMILESCOc1ccc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15N3O4/c1-22-14-8-2-11(3-9-14)10-16-15(19)17-12-4-6-13(7-5-12)18(20)21/h2-9H,10H2,1H3,(H2,16,17,19)
InChIKeyWGKRSAYSEQRTLR-UHFFFAOYSA-N
XLogP2.93
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
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

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
N-(4-methoxybenzyl)-2-nitroaniline
CID 2920606
N-[(4-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9155553
2-[2-[[1-[(4-Methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 56596123
3-(2-Methoxyphenyl)-6-(3-nitrophenyl)-1,4-dihydropyrimidin-2-one
CID 915709
1-(1,3-Benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea
CID 2943796
1-(P-Anisyl)-3-benzylurea
CID 2822852
1-(M-Anisyl)-3-benzylurea
CID 2822865
N-(4-ethoxybenzyl)-N'-phenylurea
CID 757706
1-(4-Methoxyphenyl)-3-(1-phenylethyl)urea
CID 2837289
1-[2-(4-Methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2981704
N-(3,5-dimethylphenyl)-N'-(4-methoxybenzyl)urea
CID 6468212

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea (CID 2943938) is 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea is COc1ccc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
The InChIKey is WGKRSAYSEQRTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-22-14-8-2-11(3-9-14)10-16-15(19)17-12-4-6-13(7-5-12)18(20)21/h2-9H,10H2,1H3,(H2,16,17,19).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea has a molecular weight of 301.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 2943938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).