1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea

C13H19BrN2O2 — CID 75382274

IUPAC1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea
SMILESCCC(O)CCNC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2/c1-2-12(17)7-8-15-13(18)16-9-10-3-5-11(14)6-4-10/h3-6,12,17H,2,7-9H2,1H3,(H2,15,16,18)
InChIKeyPMPYQONJQQCMLM-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.41
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea

1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea (PubChem CID 75382274) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea
PubChem CID75382274
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea
SMILESCCC(O)CCNC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O2/c1-2-12(17)7-8-15-13(18)16-9-10-3-5-11(14)6-4-10/h3-6,12,17H,2,7-9H2,1H3,(H2,15,16,18)
InChIKeyPMPYQONJQQCMLM-UHFFFAOYSA-N
XLogP2.41
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838243
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
1-[(4-bromophenyl)methyl]-3-(2-oxopropyl)urea
CID 117235576
1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
CID 108899482
1-[2-(4-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884614
1-benzyl-3-(3-hydroxy-4-methoxybutyl)urea
CID 103875504
1-benzyl-3-(3-hydroxybutyl)urea
CID 103670110
N-[3-[(4-bromophenyl)methylcarbamoylamino]propyl]formamide
CID 108899505
(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838142
1-[2-(4-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108902320
2-[[(4-bromophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65218363
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea (CID 75382274) is 1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea is CCC(O)CCNC(=O)NCc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea?
The InChIKey is PMPYQONJQQCMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-2-12(17)7-8-15-13(18)16-9-10-3-5-11(14)6-4-10/h3-6,12,17H,2,7-9H2,1H3,(H2,15,16,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea?
1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea has a molecular weight of 315.21 g/mol, XLogP of 2.41, 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-(3-hydroxypentyl)urea is sourced from PubChem (CID 75382274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).