1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea

C15H17BrN4O3 — CID 144659368

IUPAC1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1ccccc1COc1ccc(O)cc1Br
InChIInChI=1S/C15H17BrN4O3/c1-19(17)15(22)20(18)13-5-3-2-4-10(13)9-23-14-7-6-11(21)8-12(14)16/h2-8,21H,9,17-18H2,1H3
InChIKeyPEYFBCCSJHXDEZ-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.34
Rot. Bonds4

About 1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea

1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea (PubChem CID 144659368) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
PubChem CID144659368
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1ccccc1COc1ccc(O)cc1Br
InChIInChI=1S/C15H17BrN4O3/c1-19(17)15(22)20(18)13-5-3-2-4-10(13)9-23-14-7-6-11(21)8-12(14)16/h2-8,21H,9,17-18H2,1H3
InChIKeyPEYFBCCSJHXDEZ-UHFFFAOYSA-N
XLogP2.34
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.34
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-(bromomethyl)phenyl]-3-methylurea
CID 134360567
1,3-diamino-1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 144597888
1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659566
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-[2-[(2-cyclopropyl-4-hydroxyphenoxy)methyl]-3-fluorophenyl]-3-methylurea
CID 144597871
4-[[2-[amino(methyl)amino]-6-(trifluoromethoxy)phenyl]methoxy]-3-bromophenol
CID 129144445
1,3-diamino-1-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]phenyl]urea
CID 144751215
1,3-diamino-1-[2-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588747
1,3-diamino-1-[3-methoxy-2-[[2-methyl-4-(2-methylpropanoyl)phenoxy]methyl]phenyl]-3-methylurea
CID 129109890
2-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24710640
methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate
CID 115460643

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea (CID 144659368) is 1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea is CN(N)C(=O)N(N)c1ccccc1COc1ccc(O)cc1Br.
What is the InChIKey of 1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea?
The InChIKey is PEYFBCCSJHXDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-19(17)15(22)20(18)13-5-3-2-4-10(13)9-23-14-7-6-11(21)8-12(14)16/h2-8,21H,9,17-18H2,1H3.
What are the key properties of 1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea?
1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea has a molecular weight of 381.23 g/mol, XLogP of 2.34, 4 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-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea is sourced from PubChem (CID 144659368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).