1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea

C20H26N4O3 — CID 144659482

IUPAC1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea
SMILESCCON=C(C)c1ccc(OCc2ccccc2NC(=O)N(C)N)c(C)c1
InChIInChI=1S/C20H26N4O3/c1-5-27-23-15(3)16-10-11-19(14(2)12-16)26-13-17-8-6-7-9-18(17)22-20(25)24(4)21/h6-12H,5,13,21H2,1-4H3,(H,22,25)
InChIKeyYSQBHGVNCOYIJY-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.67
Rot. Bonds7

About 1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea

1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea (PubChem CID 144659482) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea
PubChem CID144659482
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea
SMILESCCON=C(C)c1ccc(OCc2ccccc2NC(=O)N(C)N)c(C)c1
InChIInChI=1S/C20H26N4O3/c1-5-27-23-15(3)16-10-11-19(14(2)12-16)26-13-17-8-6-7-9-18(17)22-20(25)24(4)21/h6-12H,5,13,21H2,1-4H3,(H,22,25)
InChIKeyYSQBHGVNCOYIJY-UHFFFAOYSA-N
XLogP3.67
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea (CID 144659482) is 1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea is CCON=C(C)c1ccc(OCc2ccccc2NC(=O)N(C)N)c(C)c1.
What is the InChIKey of 1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea?
The InChIKey is YSQBHGVNCOYIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-5-27-23-15(3)16-10-11-19(14(2)12-16)26-13-17-8-6-7-9-18(17)22-20(25)24(4)21/h6-12H,5,13,21H2,1-4H3,(H,22,25).
What are the key properties of 1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea?
1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea has a molecular weight of 370.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea is sourced from PubChem (CID 144659482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).