1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea

C26H30N4O3 — CID 144659552

IUPAC1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea
SMILESCC(=NOCc1ccccc1)c1ccc(OCc2c(C)cccc2NC(=O)N(C)N)c(C)c1
InChIInChI=1S/C26H30N4O3/c1-18-9-8-12-24(28-26(31)30(4)27)23(18)17-32-25-14-13-22(15-19(25)2)20(3)29-33-16-21-10-6-5-7-11-21/h5-15H,16-17,27H2,1-4H3,(H,28,31)
InChIKeyNKZRJOVKBXLMGA-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.16
Rot. Bonds8

About 1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea

1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea (PubChem CID 144659552) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea.

Molecular Properties

Compound Name1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea
PubChem CID144659552
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea
SMILESCC(=NOCc1ccccc1)c1ccc(OCc2c(C)cccc2NC(=O)N(C)N)c(C)c1
InChIInChI=1S/C26H30N4O3/c1-18-9-8-12-24(28-26(31)30(4)27)23(18)17-32-25-14-13-22(15-19(25)2)20(3)29-33-16-21-10-6-5-7-11-21/h5-15H,16-17,27H2,1-4H3,(H,28,31)
InChIKeyNKZRJOVKBXLMGA-UHFFFAOYSA-N
XLogP5.16
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.16
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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Related Compounds

1-amino-3-[2-[[4-(N-ethoxy-C-methylcarbonimidoyl)-2-methylphenoxy]methyl]phenyl]-1-methylurea
CID 144659482
1-amino-3-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-methylphenyl]-1-methylurea
CID 129109909
1-amino-3-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-1-methylurea
CID 129110080
1-amino-3-[2-[(4-ethanimidoyl-2-methylphenoxy)methyl]phenyl]-1-methylurea;azane;methanol
CID 144659480
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
[3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenyl]-phenylmethanone
CID 144659514
1-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]ethanone
CID 134300722
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
1-amino-3-[3-cyclopropyl-2-[[1-[3-(difluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1-methylurea
CID 144635528
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-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea?
The IUPAC name of 1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea (CID 144659552) is 1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea.
What is the SMILES notation for 1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea?
The canonical SMILES for 1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea is CC(=NOCc1ccccc1)c1ccc(OCc2c(C)cccc2NC(=O)N(C)N)c(C)c1.
What is the InChIKey of 1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea?
The InChIKey is NKZRJOVKBXLMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-9-8-12-24(28-26(31)30(4)27)23(18)17-32-25-14-13-22(15-19(25)2)20(3)29-33-16-21-10-6-5-7-11-21/h5-15H,16-17,27H2,1-4H3,(H,28,31).
What are the key properties of 1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea?
1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea has a molecular weight of 446.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenoxy]methyl]phenyl]urea is sourced from PubChem (CID 144659552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).