1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea

C22H24N4O3 — CID 146633001

IUPAC1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
SMILESCOc1cccc(-c2cccc(OCc3c(C)cccc3N(N)C(=O)NN)c2)c1
InChIInChI=1S/C22H24N4O3/c1-15-6-3-11-21(26(24)22(27)25-23)20(15)14-29-19-10-5-8-17(13-19)16-7-4-9-18(12-16)28-2/h3-13H,14,23-24H2,1-2H3,(H,25,27)
InChIKeyJICKPGSCVNWCBI-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.51
Rot. Bonds6

About 1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea

1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea (PubChem CID 146633001) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
PubChem CID146633001
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
SMILESCOc1cccc(-c2cccc(OCc3c(C)cccc3N(N)C(=O)NN)c2)c1
InChIInChI=1S/C22H24N4O3/c1-15-6-3-11-21(26(24)22(27)25-23)20(15)14-29-19-10-5-8-17(13-19)16-7-4-9-18(12-16)28-2/h3-13H,14,23-24H2,1-2H3,(H,25,27)
InChIKeyJICKPGSCVNWCBI-UHFFFAOYSA-N
XLogP3.51
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea
CID 146632599
1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea
CID 144784940
1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1-[2-[[4-methoxy-3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-1-methylhydrazine
CID 146632139
1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
CID 146632197
1,3-diamino-1-[3-methyl-2-[(6-pyridin-4-yl-2-pyridinyl)oxymethyl]phenyl]urea
CID 146632989
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047
1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea
CID 146632114
1,3-diamino-1-[3-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]urea
CID 144785152
1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633063
1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea
CID 144739209
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
CID 144772910

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea (CID 146633001) is 1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea is COc1cccc(-c2cccc(OCc3c(C)cccc3N(N)C(=O)NN)c2)c1.
What is the InChIKey of 1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea?
The InChIKey is JICKPGSCVNWCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15-6-3-11-21(26(24)22(27)25-23)20(15)14-29-19-10-5-8-17(13-19)16-7-4-9-18(12-16)28-2/h3-13H,14,23-24H2,1-2H3,(H,25,27).
What are the key properties of 1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea?
1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea has a molecular weight of 392.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea is sourced from PubChem (CID 146633001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).