1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea

C20H23N5O4 — CID 144830695

IUPAC1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea
SMILESCOc1ccc(-c2coc(OCc3c(C)cccc3N(N)C(=O)N(C)N)n2)cc1
InChIInChI=1S/C20H23N5O4/c1-13-5-4-6-18(25(22)20(26)24(2)21)16(13)11-28-19-23-17(12-29-19)14-7-9-15(27-3)10-8-14/h4-10,12H,11,21-22H2,1-3H3
InChIKeyFHBHTZCYKPAXMX-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.84
Rot. Bonds6

About 1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea

1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea (PubChem CID 144830695) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea
PubChem CID144830695
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea
SMILESCOc1ccc(-c2coc(OCc3c(C)cccc3N(N)C(=O)N(C)N)n2)cc1
InChIInChI=1S/C20H23N5O4/c1-13-5-4-6-18(25(22)20(26)24(2)21)16(13)11-28-19-23-17(12-29-19)14-7-9-15(27-3)10-8-14/h4-10,12H,11,21-22H2,1-3H3
InChIKeyFHBHTZCYKPAXMX-UHFFFAOYSA-N
XLogP2.84
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
1,3-diamino-1-methyl-3-[3-methyl-2-[(5-phenyl-3-pyridinyl)oxymethyl]phenyl]urea
CID 146632114
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
2-methoxy-4-(4-methoxyphenyl)-1,3-oxazole
CID 154293116
1,3-diamino-1-methyl-3-[3-methyl-2-[[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]phenyl]urea
CID 146649661
1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547881
1,3-diamino-1-[3-fluoro-2-[(6-phenyl-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 146631802
1,3-diamino-1-[2-[[3-(3-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]urea
CID 146633001
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]phenyl]-3-methylurea
CID 144597778
1,3-diamino-1-[2-[[6-(4-formylphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633063
1,3-diamino-1-[3-methyl-2-[(6-pyridin-4-yl-2-pyridinyl)oxymethyl]phenyl]urea
CID 146632989
1,3-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane
CID 144597779

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea (CID 144830695) is 1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea is COc1ccc(-c2coc(OCc3c(C)cccc3N(N)C(=O)N(C)N)n2)cc1.
What is the InChIKey of 1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
The InChIKey is FHBHTZCYKPAXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-13-5-4-6-18(25(22)20(26)24(2)21)16(13)11-28-19-23-17(12-29-19)14-7-9-15(27-3)10-8-14/h4-10,12H,11,21-22H2,1-3H3.
What are the key properties of 1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea?
1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea has a molecular weight of 397.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[[4-(4-methoxyphenyl)-1,3-oxazol-2-yl]oxymethyl]-3-methylphenyl]-3-methylurea is sourced from PubChem (CID 144830695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).