1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea

C20H24BrN3O3 — CID 20908019

IUPAC1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea
SMILESCC(=O)N1CCC(N(Cc2ccco2)C(=O)Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C20H24BrN3O3/c1-14-12-16(5-6-19(14)21)22-20(26)24(13-18-4-3-11-27-18)17-7-9-23(10-8-17)15(2)25/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyXQNPKWUVALCPOS-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.40
Rot. Bonds4

About 1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea

1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea (PubChem CID 20908019) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea
PubChem CID20908019
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea
SMILESCC(=O)N1CCC(N(Cc2ccco2)C(=O)Nc2ccc(Br)c(C)c2)CC1
InChIInChI=1S/C20H24BrN3O3/c1-14-12-16(5-6-19(14)21)22-20(26)24(13-18-4-3-11-27-18)17-7-9-23(10-8-17)15(2)25/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,22,26)
InChIKeyXQNPKWUVALCPOS-UHFFFAOYSA-N
XLogP4.40
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-acetylpiperidin-4-yl)-3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)urea
CID 20908002
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(oxan-4-yl)urea
CID 71801534
1-(1-acetylpiperidin-4-yl)-3-(4-bromophenyl)-1-(furan-2-ylmethyl)urea;1-(1-acetylpiperidin-4-yl)-1-(furan-2-ylmethyl)-3-(3-methylphenyl)urea;ethyl 2-[4-[[furan-2-ylmethyl-(1-prop-1-en-2-ylpiperidin-4-yl)carbamoyl]amino]phenyl]acetate;3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-(1-prop-1-en-2-ylpiperidin-4-yl)urea
CID 159753941
1-cyclopropyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(furan-2-ylmethyl)urea
CID 71895896
N'-(4-bromo-3-methylphenyl)-N-(furan-2-ylmethyl)oxamide
CID 2985453
N-(4-bromo-3-methylphenyl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
CID 20896018
1-cyclopentyl-1-(furan-2-ylmethyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 51105727
(3S)-N-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 9095963
3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea
CID 42702157
1-(1-acetylpiperidin-4-yl)-3-(5-chloro-2-methylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 20908125
methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732237
N-(3-chloro-4-methylphenyl)-2-[cyclopropyl(furan-2-ylmethyl)amino]acetamide
CID 34217695

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea (CID 20908019) is 1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea is CC(=O)N1CCC(N(Cc2ccco2)C(=O)Nc2ccc(Br)c(C)c2)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea?
The InChIKey is XQNPKWUVALCPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-14-12-16(5-6-19(14)21)22-20(26)24(13-18-4-3-11-27-18)17-7-9-23(10-8-17)15(2)25/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,22,26).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea?
1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea has a molecular weight of 434.33 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea is sourced from PubChem (CID 20908019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).