1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea

C20H23ClN6O2 — CID 155236372

IUPAC1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea
SMILESCc1cccc(N(N)C(=O)N(C)N)c1COc1cc(-c2ccc(Cl)cc2)n(C)n1
InChIInChI=1S/C20H23ClN6O2/c1-13-5-4-6-17(27(23)20(28)25(2)22)16(13)12-29-19-11-18(26(3)24-19)14-7-9-15(21)10-8-14/h4-11H,12,22-23H2,1-3H3
InChIKeyLLDFQLHZGWSDEE-UHFFFAOYSA-N
MW414.90 g/mol
LogP3.23
Rot. Bonds5

About 1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea

1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea (PubChem CID 155236372) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea
PubChem CID155236372
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea
SMILESCc1cccc(N(N)C(=O)N(C)N)c1COc1cc(-c2ccc(Cl)cc2)n(C)n1
InChIInChI=1S/C20H23ClN6O2/c1-13-5-4-6-17(27(23)20(28)25(2)22)16(13)12-29-19-11-18(26(3)24-19)14-7-9-15(21)10-8-14/h4-11H,12,22-23H2,1-3H3
InChIKeyLLDFQLHZGWSDEE-UHFFFAOYSA-N
XLogP3.23
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea (CID 155236372) is 1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea is Cc1cccc(N(N)C(=O)N(C)N)c1COc1cc(-c2ccc(Cl)cc2)n(C)n1.
What is the InChIKey of 1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
The InChIKey is LLDFQLHZGWSDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-13-5-4-6-17(27(23)20(28)25(2)22)16(13)12-29-19-11-18(26(3)24-19)14-7-9-15(21)10-8-14/h4-11H,12,22-23H2,1-3H3.
What are the key properties of 1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea has a molecular weight of 414.90 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxymethyl]-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 155236372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).