[1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid

C18H18BrClN2O4 — CID 170437308

IUPAC[1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)NCC(O)(c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrClN2O4/c1-11(22-17(24)25)16(23)21-10-18(26,12-2-6-14(19)7-3-12)13-4-8-15(20)9-5-13/h2-9,11,22,26H,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyVDUFWKIIVYOXIO-UHFFFAOYSA-N
MW441.71 g/mol
LogP3.11
Rot. Bonds6

About [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid

[1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 170437308) has the molecular formula C18H18BrClN2O4 and a molecular weight of 441.71 g/mol. Its IUPAC name is [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID170437308
Molecular FormulaC18H18BrClN2O4
Molecular Weight441.71 g/mol
Exact Mass440.01
IUPAC Name[1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(NC(=O)O)C(=O)NCC(O)(c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrClN2O4/c1-11(22-17(24)25)16(23)21-10-18(26,12-2-6-14(19)7-3-12)13-4-8-15(20)9-5-13/h2-9,11,22,26H,10H2,1H3,(H,21,23)(H,24,25)
InChIKeyVDUFWKIIVYOXIO-UHFFFAOYSA-N
XLogP3.11
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

N-[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-hydroxyacetamide
CID 170437238
(2S)-N-[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170437173
4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide
CID 119738068
4-bromo-N-[2-(4-chlorophenyl)-2-methylpropyl]benzamide
CID 113090383
2-[[(2R)-butan-2-yl]amino]-1,1-bis(4-chlorophenyl)ethanol
CID 1487207
5-bromo-N-[1-[[2-(4-bromophenyl)-2-methylpropyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55848136
1-bromo-4-chlorobenzene;[2-(4-chlorophenyl)-2-hydroxy-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate
CID 70289568
5-bromo-2-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733019
4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide
CID 112767742
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-2-fluorobenzamide
CID 24683116
(2R)-2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]propanamide;hydrochloride
CID 119297367

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid (CID 170437308) is [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid is CC(NC(=O)O)C(=O)NCC(O)(c1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is VDUFWKIIVYOXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O4/c1-11(22-17(24)25)16(23)21-10-18(26,12-2-6-14(19)7-3-12)13-4-8-15(20)9-5-13/h2-9,11,22,26H,10H2,1H3,(H,21,23)(H,24,25).
What are the key properties of [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid?
[1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 441.71 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(4-bromophenyl)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 170437308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).