1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea

C14H18BrN3O2 — CID 75426935

IUPAC1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea
SMILESCC(C#N)CNC(=O)Nc1ccc(OC(C)C)c(Br)c1
InChIInChI=1S/C14H18BrN3O2/c1-9(2)20-13-5-4-11(6-12(13)15)18-14(19)17-8-10(3)7-16/h4-6,9-10H,8H2,1-3H3,(H2,17,18,19)
InChIKeyAURAHHQHJUYKMW-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.52
Rot. Bonds5

About 1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea

1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea (PubChem CID 75426935) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea.

Molecular Properties

Compound Name1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea
PubChem CID75426935
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea
SMILESCC(C#N)CNC(=O)Nc1ccc(OC(C)C)c(Br)c1
InChIInChI=1S/C14H18BrN3O2/c1-9(2)20-13-5-4-11(6-12(13)15)18-14(19)17-8-10(3)7-16/h4-6,9-10H,8H2,1-3H3,(H2,17,18,19)
InChIKeyAURAHHQHJUYKMW-UHFFFAOYSA-N
XLogP3.52
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-3-[(2R)-2-cyanopropyl]urea
CID 95975275
3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
CID 55209192
(2R)-2-(2-bromophenoxy)-N-[(2R)-2-cyanopropyl]propanamide
CID 95623381
N-(4-acetylphenyl)-3-bromo-4-propan-2-yloxybenzamide
CID 17355171
3-bromo-N-(4-fluorophenyl)-4-propan-2-yloxybenzamide
CID 17355174
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541052
N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide
CID 95975285
1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
CID 127586988
N-(4-bromo-3-methylphenyl)-3-cyanobutanamide
CID 82124267
2-bromo-N-(4-bromo-3-propan-2-yloxyphenyl)acetamide
CID 19882836

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea?
The IUPAC name of 1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea (CID 75426935) is 1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea.
What is the SMILES notation for 1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea?
The canonical SMILES for 1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea is CC(C#N)CNC(=O)Nc1ccc(OC(C)C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea?
The InChIKey is AURAHHQHJUYKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-9(2)20-13-5-4-11(6-12(13)15)18-14(19)17-8-10(3)7-16/h4-6,9-10H,8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea?
1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea has a molecular weight of 340.22 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-propan-2-yloxyphenyl)-3-(2-cyanopropyl)urea is sourced from PubChem (CID 75426935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).