N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide

C27H29BrN2O3 — CID 42703531

IUPACN-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide
SMILESO=C(CCN(Cc1ccco1)C(=O)c1cccc(Br)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H29BrN2O3/c28-24-9-4-8-23(19-24)27(32)30(20-25-10-5-17-33-25)16-13-26(31)29-14-11-22(12-15-29)18-21-6-2-1-3-7-21/h1-10,17,19,22H,11-16,18,20H2
InChIKeyGXTVDAHERGRBEX-UHFFFAOYSA-N
MW509.44 g/mol
LogP5.56
Rot. Bonds8

About N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide

N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide (PubChem CID 42703531) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide
PubChem CID42703531
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide
SMILESO=C(CCN(Cc1ccco1)C(=O)c1cccc(Br)c1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H29BrN2O3/c28-24-9-4-8-23(19-24)27(32)30(20-25-10-5-17-33-25)16-13-26(31)29-14-11-22(12-15-29)18-21-6-2-1-3-7-21/h1-10,17,19,22H,11-16,18,20H2
InChIKeyGXTVDAHERGRBEX-UHFFFAOYSA-N
XLogP5.56
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-ethyl-N-(furan-2-ylmethyl)benzamide
CID 42703534
3-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)benzamide
CID 42703548
3-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)benzamide
CID 60654625
3-bromo-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3572211
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 4883752
3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779708
3-bromo-N-(furan-2-ylmethyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 42706159
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide
CID 42699648
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-butylacetamide
CID 113115792
3-(4-bromophenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]urea
CID 42702157
4-[[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
CID 34941214
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-pentylacetamide
CID 113123069

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide (CID 42703531) is N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide is O=C(CCN(Cc1ccco1)C(=O)c1cccc(Br)c1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide?
The InChIKey is GXTVDAHERGRBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c28-24-9-4-8-23(19-24)27(32)30(20-25-10-5-17-33-25)16-13-26(31)29-14-11-22(12-15-29)18-21-6-2-1-3-7-21/h1-10,17,19,22H,11-16,18,20H2.
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide?
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide has a molecular weight of 509.44 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 42703531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).