3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea

C21H26BrN3O3 — CID 42702157

IUPAC3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea
SMILESCC1CCN(C(=O)CCN(Cc2ccco2)C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H26BrN3O3/c1-16-8-11-24(12-9-16)20(26)10-13-25(15-19-3-2-14-28-19)21(27)23-18-6-4-17(22)5-7-18/h2-7,14,16H,8-13,15H2,1H3,(H,23,27)
InChIKeyVEHMSNAVPOCLMN-UHFFFAOYSA-N
MW448.36 g/mol
LogP4.72
Rot. Bonds6

About 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea

3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea (PubChem CID 42702157) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea
PubChem CID42702157
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea
SMILESCC1CCN(C(=O)CCN(Cc2ccco2)C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H26BrN3O3/c1-16-8-11-24(12-9-16)20(26)10-13-25(15-19-3-2-14-28-19)21(27)23-18-6-4-17(22)5-7-18/h2-7,14,16H,8-13,15H2,1H3,(H,23,27)
InChIKeyVEHMSNAVPOCLMN-UHFFFAOYSA-N
XLogP4.72
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-naphthalen-1-ylurea
CID 42702156
3-(4-bromophenyl)-1-ethyl-1-(furan-2-ylmethyl)urea
CID 47031796
3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-(2-phenylethyl)urea
CID 1058618
N-(furan-2-ylmethyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113160970
1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea
CID 42699883
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)acetamide
CID 113118002
3-(3-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-(2-phenylethyl)urea
CID 42699913
3-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)benzamide
CID 42703548
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide
CID 42703531
2-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 3983423
2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4029795
1-(1-acetylpiperidin-4-yl)-3-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)urea
CID 20908019

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea?
The IUPAC name of 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea (CID 42702157) is 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea?
The canonical SMILES for 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea is CC1CCN(C(=O)CCN(Cc2ccco2)C(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea?
The InChIKey is VEHMSNAVPOCLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-16-8-11-24(12-9-16)20(26)10-13-25(15-19-3-2-14-28-19)21(27)23-18-6-4-17(22)5-7-18/h2-7,14,16H,8-13,15H2,1H3,(H,23,27).
What are the key properties of 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea?
3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea has a molecular weight of 448.36 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea is sourced from PubChem (CID 42702157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).