1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea

C21H25N3O3 — CID 129109909

IUPAC1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea
SMILESCc1cc(C(=O)C2CC2)ccc1OCc1c(C)cccc1NC(=O)N(C)N
InChIInChI=1S/C21H25N3O3/c1-13-5-4-6-18(23-21(26)24(3)22)17(13)12-27-19-10-9-16(11-14(19)2)20(25)15-7-8-15/h4-6,9-11,15H,7-8,12,22H2,1-3H3,(H,23,26)
InChIKeyHCVKBOMJYPAYSZ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.81
Rot. Bonds6

About 1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea

1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea (PubChem CID 129109909) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea
PubChem CID129109909
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea
SMILESCc1cc(C(=O)C2CC2)ccc1OCc1c(C)cccc1NC(=O)N(C)N
InChIInChI=1S/C21H25N3O3/c1-13-5-4-6-18(23-21(26)24(3)22)17(13)12-27-19-10-9-16(11-14(19)2)20(25)15-7-8-15/h4-6,9-11,15H,7-8,12,22H2,1-3H3,(H,23,26)
InChIKeyHCVKBOMJYPAYSZ-UHFFFAOYSA-N
XLogP3.81
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea
CID 144659552
cyclopropyl-[4-[[2-cyclopropyl-6-(methylamino)phenyl]methoxy]-3-methylphenyl]methanone;1-ethenyl-1-methylhydrazine
CID 144659539
1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea
CID 129110080
1-amino-3-[2-(methoxymethyl)-3-methylphenyl]-1-methylurea
CID 129110314
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea
CID 144597668
1-amino-1-methyl-3-[2-[(2-methylphenoxy)methyl]-3-methylsulfanylphenyl]urea;azane
CID 144597667
1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol
CID 144659480
1-amino-3-[3-methoxy-2-[[2-methyl-4-(3-methyl-1,5-dihydropyrazol-2-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 129109811
1-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]ethanone
CID 134300722
1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea
CID 144659482
[3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenyl]-phenylmethanone
CID 144659514
1-amino-3-[3-methoxy-2-[[2-methyl-4-(4-methylpyrazol-1-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 129109863

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea (CID 129109909) is 1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea is Cc1cc(C(=O)C2CC2)ccc1OCc1c(C)cccc1NC(=O)N(C)N.
What is the InChIKey of 1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea?
The InChIKey is HCVKBOMJYPAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-5-4-6-18(23-21(26)24(3)22)17(13)12-27-19-10-9-16(11-14(19)2)20(25)15-7-8-15/h4-6,9-11,15H,7-8,12,22H2,1-3H3,(H,23,26).
What are the key properties of 1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea?
1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea has a molecular weight of 367.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea is sourced from PubChem (CID 129109909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).