1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea

C19H22Br2N2O — CID 3807408

IUPAC1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea
SMILESCCC(NC(=O)Nc1c(Br)cc(C(C)C)cc1Br)c1ccccc1
InChIInChI=1S/C19H22Br2N2O/c1-4-17(13-8-6-5-7-9-13)22-19(24)23-18-15(20)10-14(12(2)3)11-16(18)21/h5-12,17H,4H2,1-3H3,(H2,22,23,24)
InChIKeyATVJSYMTGYXRMG-UHFFFAOYSA-N
MW454.21 g/mol
LogP6.61
Rot. Bonds5

About 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea

1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea (PubChem CID 3807408) has the molecular formula C19H22Br2N2O and a molecular weight of 454.21 g/mol. Its IUPAC name is 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea.

Molecular Properties

Compound Name1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea
PubChem CID3807408
Molecular FormulaC19H22Br2N2O
Molecular Weight454.21 g/mol
Exact Mass452.01
IUPAC Name1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea
SMILESCCC(NC(=O)Nc1c(Br)cc(C(C)C)cc1Br)c1ccccc1
InChIInChI=1S/C19H22Br2N2O/c1-4-17(13-8-6-5-7-9-13)22-19(24)23-18-15(20)10-14(12(2)3)11-16(18)21/h5-12,17H,4H2,1-3H3,(H2,22,23,24)
InChIKeyATVJSYMTGYXRMG-UHFFFAOYSA-N
XLogP6.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.21
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromophenyl)-3-(1-phenylpropyl)urea
CID 3395265
2-bromo-N-[(1R)-1-phenylpropyl]propanamide
CID 165438304
1-(2,4-dimethylphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 40629630
1-(3-aminophenyl)-3-(1-phenylpropyl)urea
CID 62304555
N-(1-phenylpropyl)-4-propan-2-ylbenzamide
CID 17327920
(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid
CID 62304220
1-(4-methoxyphenyl)-3-(1-phenylpropyl)urea
CID 6469359
1-[4-(aminomethyl)phenyl]-3-(1-phenylpropyl)urea
CID 62306433
1-(1H-indol-5-yl)-3-[(1S)-1-phenylpropyl]urea
CID 155432644
1-(3-methoxyphenyl)-3-[(1R)-1-phenylpropyl]urea
CID 100746031
2-(2,4-dibromo-6-methylphenoxy)-N-(1-phenylpropyl)acetamide
CID 43911505
1-(4-ethoxyphenyl)-3-[(1S)-1-phenylpropyl]urea
CID 40635808

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea?
The IUPAC name of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea (CID 3807408) is 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea.
What is the SMILES notation for 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea?
The canonical SMILES for 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea is CCC(NC(=O)Nc1c(Br)cc(C(C)C)cc1Br)c1ccccc1.
What is the InChIKey of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea?
The InChIKey is ATVJSYMTGYXRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Br2N2O/c1-4-17(13-8-6-5-7-9-13)22-19(24)23-18-15(20)10-14(12(2)3)11-16(18)21/h5-12,17H,4H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea?
1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea has a molecular weight of 454.21 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dibromo-4-propan-2-ylphenyl)-3-(1-phenylpropyl)urea is sourced from PubChem (CID 3807408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).