[4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea

C16H18BrN3O — CID 104938370

IUPAC[4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea
SMILESCc1cc(Br)cc(NC(C)c2ccc(NC(N)=O)cc2)c1
InChIInChI=1S/C16H18BrN3O/c1-10-7-13(17)9-15(8-10)19-11(2)12-3-5-14(6-4-12)20-16(18)21/h3-9,11,19H,1-2H3,(H3,18,20,21)
InChIKeyUPXIMXKBKOLPJG-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.42
Rot. Bonds4

About [4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea

[4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea (PubChem CID 104938370) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is [4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea
PubChem CID104938370
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name[4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea
SMILESCc1cc(Br)cc(NC(C)c2ccc(NC(N)=O)cc2)c1
InChIInChI=1S/C16H18BrN3O/c1-10-7-13(17)9-15(8-10)19-11(2)12-3-5-14(6-4-12)20-16(18)21/h3-9,11,19H,1-2H3,(H3,18,20,21)
InChIKeyUPXIMXKBKOLPJG-UHFFFAOYSA-N
XLogP4.42
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[1-[(5-methyl-3-pyridinyl)amino]ethyl]phenyl]urea
CID 103932386
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CID 107582345
3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline
CID 107582349
5-[1-(3-bromo-5-methylanilino)ethyl]benzene-1,3-diol
CID 107707443
3-bromo-N-[1-(4-methoxyphenyl)ethyl]-5-methylaniline
CID 107582000
[4-[1-[3-(hydroxymethyl)anilino]ethyl]phenyl]urea
CID 43784748
[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]phenyl]urea
CID 107648295
[4-[1-(methoxyamino)ethyl]phenyl]urea
CID 82706415
[4-[1-(2-bromo-3-chloroanilino)ethyl]phenyl]urea
CID 103478127
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide
CID 107903500
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]acetamide
CID 63678917
[4-[1-(1,3-thiazol-2-ylamino)ethyl]phenyl]urea
CID 79047589

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea?
The IUPAC name of [4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea (CID 104938370) is [4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea?
The canonical SMILES for [4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea is Cc1cc(Br)cc(NC(C)c2ccc(NC(N)=O)cc2)c1.
What is the InChIKey of [4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea?
The InChIKey is UPXIMXKBKOLPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10-7-13(17)9-15(8-10)19-11(2)12-3-5-14(6-4-12)20-16(18)21/h3-9,11,19H,1-2H3,(H3,18,20,21).
What are the key properties of [4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea?
[4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea has a molecular weight of 348.24 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-bromo-5-methylanilino)ethyl]phenyl]urea is sourced from PubChem (CID 104938370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).