1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea

C17H18ClN3O2 — CID 24819047

IUPAC1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea
SMILESCc1c(Cl)cccc1NC(=O)NNC(=O)CCc1ccccc1
InChIInChI=1S/C17H18ClN3O2/c1-12-14(18)8-5-9-15(12)19-17(23)21-20-16(22)11-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyGTMAQXAEGFVSER-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.43
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea

1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea (PubChem CID 24819047) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea
PubChem CID24819047
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea
SMILESCc1c(Cl)cccc1NC(=O)NNC(=O)CCc1ccccc1
InChIInChI=1S/C17H18ClN3O2/c1-12-14(18)8-5-9-15(12)19-17(23)21-20-16(22)11-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyGTMAQXAEGFVSER-UHFFFAOYSA-N
XLogP3.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea (CID 24819047) is 1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea is Cc1c(Cl)cccc1NC(=O)NNC(=O)CCc1ccccc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea?
The InChIKey is GTMAQXAEGFVSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-12-14(18)8-5-9-15(12)19-17(23)21-20-16(22)11-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea?
1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea has a molecular weight of 331.80 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(3-phenylpropanoylamino)urea is sourced from PubChem (CID 24819047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).