1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea

C19H25BrN4O2 — CID 144784940

IUPAC1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1COc1ccc(Br)c(C(C)(C)C)c1
InChIInChI=1S/C19H25BrN4O2/c1-12-6-5-7-17(24(22)18(25)23-21)14(12)11-26-13-8-9-16(20)15(10-13)19(2,3)4/h5-10H,11,21-22H2,1-4H3,(H,23,25)
InChIKeyTXJJHGWTSCLSJV-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.90
Rot. Bonds4

About 1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea

1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea (PubChem CID 144784940) has the molecular formula C19H25BrN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea
PubChem CID144784940
Molecular FormulaC19H25BrN4O2
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Name1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea
SMILESCc1cccc(N(N)C(=O)NN)c1COc1ccc(Br)c(C(C)(C)C)c1
InChIInChI=1S/C19H25BrN4O2/c1-12-6-5-7-17(24(22)18(25)23-21)14(12)11-26-13-8-9-16(20)15(10-13)19(2,3)4/h5-10H,11,21-22H2,1-4H3,(H,23,25)
InChIKeyTXJJHGWTSCLSJV-UHFFFAOYSA-N
XLogP3.90
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.90
H-Bond Donors ≤ 53
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

1,3-diamino-1-[3-methyl-2-[(3-methylpyrazin-2-yl)oxymethyl]phenyl]urea;ethane
CID 144784494
1,3-diamino-1-[2-[[3-(2-methoxyphenyl)-5-methylphenoxy]methyl]-3-methylphenyl]urea
CID 146632599
1,3-diamino-1-[2-[(6-chloropyrazin-2-yl)oxymethyl]-3-methylphenyl]urea
CID 146632197
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-[3-methyl-2-[(6-pyridin-4-yl-2-pyridinyl)oxymethyl]phenyl]urea
CID 146632989
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
CID 144772910
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047
1,3-diamino-1-[3-methyl-2-[[4-(5-methyl-2-pyridinyl)-1,3-thiazol-2-yl]oxymethyl]phenyl]urea
CID 144783503
1,3-diamino-1-[3-methyl-2-[(1-thiophen-3-ylpyrazol-3-yl)oxymethyl]phenyl]urea
CID 144783523
1,3-diamino-1-[3-bromo-2-[(2-chloro-3-pyridinyl)oxymethyl]phenyl]urea
CID 144784592
1,3-diamino-1-[3-methyl-2-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxymethyl]phenyl]urea
CID 144739209

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea?
The IUPAC name of 1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea (CID 144784940) is 1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea?
The canonical SMILES for 1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea is Cc1cccc(N(N)C(=O)NN)c1COc1ccc(Br)c(C(C)(C)C)c1.
What is the InChIKey of 1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea?
The InChIKey is TXJJHGWTSCLSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2/c1-12-6-5-7-17(24(22)18(25)23-21)14(12)11-26-13-8-9-16(20)15(10-13)19(2,3)4/h5-10H,11,21-22H2,1-4H3,(H,23,25).
What are the key properties of 1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea?
1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea has a molecular weight of 421.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-[(4-bromo-3-tert-butylphenoxy)methyl]-3-methylphenyl]urea is sourced from PubChem (CID 144784940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).