4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide

C28H33N3O3 — CID 174245391

IUPAC4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C)CN(Cc2ccccc2)CC1C(=O)NCc1ccc(-c2ccco2)cc1
InChIInChI=1S/C28H33N3O3/c1-20(2)28(33)31-21(3)17-30(18-23-8-5-4-6-9-23)19-25(31)27(32)29-16-22-11-13-24(14-12-22)26-10-7-15-34-26/h4-15,20-21,25H,16-19H2,1-3H3,(H,29,32)
InChIKeyOSITWKWPVDAGMM-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.32
Rot. Bonds7

About 4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide

4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (PubChem CID 174245391) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
PubChem CID174245391
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C)CN(Cc2ccccc2)CC1C(=O)NCc1ccc(-c2ccco2)cc1
InChIInChI=1S/C28H33N3O3/c1-20(2)28(33)31-21(3)17-30(18-23-8-5-4-6-9-23)19-25(31)27(32)29-16-22-11-13-24(14-12-22)26-10-7-15-34-26/h4-15,20-21,25H,16-19H2,1-3H3,(H,29,32)
InChIKeyOSITWKWPVDAGMM-UHFFFAOYSA-N
XLogP4.32
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-(pyrimidin-2-ylmethyl)piperazine-2-carboxamide
CID 171625939
N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-morpholin-4-ylphenyl)methyl]piperazine-2-carboxamide
CID 171625954
N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-4-[(2-pyrimidin-5-ylphenyl)methyl]piperazine-2-carboxamide
CID 171626260
4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 171625796
4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 170345893
4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 170345936
4-[[4-[4-(furan-2-yl)benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269495
(2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
CID 171625887
N-[[4-(furan-2-yl)phenyl]methyl]-1-methyl-6-oxopiperidine-2-carboxamide
CID 146142207
4-[[4-[3-(furan-2-yl)benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269531
methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367051
4-[[4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269550

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The IUPAC name of 4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (CID 174245391) is 4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The canonical SMILES for 4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is CC(C)C(=O)N1C(C)CN(Cc2ccccc2)CC1C(=O)NCc1ccc(-c2ccco2)cc1.
What is the InChIKey of 4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The InChIKey is OSITWKWPVDAGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-20(2)28(33)31-21(3)17-30(18-23-8-5-4-6-9-23)19-25(31)27(32)29-16-22-11-13-24(14-12-22)26-10-7-15-34-26/h4-15,20-21,25H,16-19H2,1-3H3,(H,29,32).
What are the key properties of 4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 174245391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).