1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea

C14H21BrN2O2 — CID 111506072

IUPAC1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
SMILESCC(C)C(CCO)NC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O2/c1-10(2)13(7-8-18)17-14(19)16-9-11-3-5-12(15)6-4-11/h3-6,10,13,18H,7-9H2,1-2H3,(H2,16,17,19)
InChIKeyXTPQUHNKASLPJV-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.66
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea

1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea (PubChem CID 111506072) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
PubChem CID111506072
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
SMILESCC(C)C(CCO)NC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O2/c1-10(2)13(7-8-18)17-14(19)16-9-11-3-5-12(15)6-4-11/h3-6,10,13,18H,7-9H2,1-2H3,(H2,16,17,19)
InChIKeyXTPQUHNKASLPJV-UHFFFAOYSA-N
XLogP2.66
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-4-methylpentan-3-yl)-3-[(4-methoxy-3-methylphenyl)methyl]urea
CID 111505708
1-benzyl-3-(1-hydroxy-3-methylbutan-2-yl)urea
CID 74321598
3-(4-bromophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)butanamide
CID 103820505
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111504542
1-(4-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473320
1-ethyl-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 103708258
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
CID 117235576
1-(4-bromo-2-chlorophenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473299
2-[[(4-bromophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65218363
5-bromo-N-(1-hydroxy-4-methylpentan-3-yl)furan-2-carboxamide
CID 103750870
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
1-(1-hydroxy-4-methylpentan-3-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111504417

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea (CID 111506072) is 1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea is CC(C)C(CCO)NC(=O)NCc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The InChIKey is XTPQUHNKASLPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-10(2)13(7-8-18)17-14(19)16-9-11-3-5-12(15)6-4-11/h3-6,10,13,18H,7-9H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea?
1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea has a molecular weight of 329.24 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea is sourced from PubChem (CID 111506072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).