1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea

C17H18N4O5 — CID 24818636

IUPAC1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)CCc1ccccc1
InChIInChI=1S/C17H18N4O5/c1-26-15-11-13(21(24)25)8-9-14(15)18-17(23)20-19-16(22)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)(H2,18,20,23)
InChIKeyVKAXXZDHWXEUQH-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.39
Rot. Bonds6

About 1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea

1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea (PubChem CID 24818636) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea
PubChem CID24818636
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)CCc1ccccc1
InChIInChI=1S/C17H18N4O5/c1-26-15-11-13(21(24)25)8-9-14(15)18-17(23)20-19-16(22)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)(H2,18,20,23)
InChIKeyVKAXXZDHWXEUQH-UHFFFAOYSA-N
XLogP2.39
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea (CID 24818636) is 1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea is COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)CCc1ccccc1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea?
The InChIKey is VKAXXZDHWXEUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-26-15-11-13(21(24)25)8-9-14(15)18-17(23)20-19-16(22)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)(H2,18,20,23).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea?
1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea has a molecular weight of 358.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-(3-phenylpropanoylamino)urea is sourced from PubChem (CID 24818636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).