1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea

C16H21BrN2O3 — CID 159464677

IUPAC1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)CCC(C)=O
InChIInChI=1S/C16H21BrN2O3/c1-3-4-14(15(21)10-5-11(2)20)19-16(22)18-13-8-6-12(17)7-9-13/h6-9,14H,3-5,10H2,1-2H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyQGLFFCQROMRQNY-AWEZNQCLSA-N
MW369.26 g/mol
LogP3.68
Rot. Bonds8

About 1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea

1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea (PubChem CID 159464677) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea
PubChem CID159464677
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea
SMILESCCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)CCC(C)=O
InChIInChI=1S/C16H21BrN2O3/c1-3-4-14(15(21)10-5-11(2)20)19-16(22)18-13-8-6-12(17)7-9-13/h6-9,14H,3-5,10H2,1-2H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyQGLFFCQROMRQNY-AWEZNQCLSA-N
XLogP3.68
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea (CID 159464677) is 1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea is CCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)CCC(C)=O.
What is the InChIKey of 1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea?
The InChIKey is QGLFFCQROMRQNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-3-4-14(15(21)10-5-11(2)20)19-16(22)18-13-8-6-12(17)7-9-13/h6-9,14H,3-5,10H2,1-2H3,(H2,18,19,22)/t14-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea?
1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea has a molecular weight of 369.26 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea is sourced from PubChem (CID 159464677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).