1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea

C13H17BrN2O3 — CID 97012059

IUPAC1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
SMILESO=C(NCc1ccc(Br)cc1)NC[C@H]1COCCO1
InChIInChI=1S/C13H17BrN2O3/c14-11-3-1-10(2-4-11)7-15-13(17)16-8-12-9-18-5-6-19-12/h1-4,12H,5-9H2,(H2,15,16,17)/t12-/m0/s1
InChIKeyDQRDXWLPEPEKAF-LBPRGKRZSA-N
MW329.19 g/mol
LogP1.66
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea

1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea (PubChem CID 97012059) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
PubChem CID97012059
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea
SMILESO=C(NCc1ccc(Br)cc1)NC[C@H]1COCCO1
InChIInChI=1S/C13H17BrN2O3/c14-11-3-1-10(2-4-11)7-15-13(17)16-8-12-9-18-5-6-19-12/h1-4,12H,5-9H2,(H2,15,16,17)/t12-/m0/s1
InChIKeyDQRDXWLPEPEKAF-LBPRGKRZSA-N
XLogP1.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N-[[(2R)-1,4-dioxan-2-yl]methyl]cyclopropane-1-carboxamide
CID 94630208
1-(1,4-dioxan-2-ylmethyl)-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 167920742
5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
CID 62073843
1-(azetidin-3-ylmethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235629
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 108902262
1-[(4-bromophenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 111106655
1-(adamantane-1-carbonylamino)-3-(1,4-dioxan-2-ylmethyl)urea
CID 75363873
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
1-[[(2R)-oxolan-2-yl]methyl]-3-[[4-(sulfamoylmethyl)phenyl]methyl]urea
CID 95135685
1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618834
4-(1,4-dioxan-2-ylmethylcarbamoylamino)butanoic acid
CID 61208436

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea (CID 97012059) is 1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea is O=C(NCc1ccc(Br)cc1)NC[C@H]1COCCO1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
The InChIKey is DQRDXWLPEPEKAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-11-3-1-10(2-4-11)7-15-13(17)16-8-12-9-18-5-6-19-12/h1-4,12H,5-9H2,(H2,15,16,17)/t12-/m0/s1.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea?
1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea has a molecular weight of 329.19 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[[(2S)-1,4-dioxan-2-yl]methyl]urea is sourced from PubChem (CID 97012059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).