N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide

C25H31N3O8 — CID 5142724

IUPACN-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(CO)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC
InChIInChI=1S/C25H31N3O8/c1-32-21-11-17(12-22(33-2)23(21)34-3)24(30)26-18(14-29)25(31)28-8-6-27(7-9-28)13-16-4-5-19-20(10-16)36-15-35-19/h4-5,10-12,18,29H,6-9,13-15H2,1-3H3,(H,26,30)
InChIKeySNVCGRMYTPMZOP-UHFFFAOYSA-N
MW501.54 g/mol
LogP0.88
Rot. Bonds9

About N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide

N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 5142724) has the molecular formula C25H31N3O8 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID5142724
Molecular FormulaC25H31N3O8
Molecular Weight501.54 g/mol
Exact Mass501.21
IUPAC NameN-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(CO)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC
InChIInChI=1S/C25H31N3O8/c1-32-21-11-17(12-22(33-2)23(21)34-3)24(30)26-18(14-29)25(31)28-8-6-27(7-9-28)13-16-4-5-19-20(10-16)36-15-35-19/h4-5,10-12,18,29H,6-9,13-15H2,1-3H3,(H,26,30)
InChIKeySNVCGRMYTPMZOP-UHFFFAOYSA-N
XLogP0.88
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide (CID 5142724) is N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(CO)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC.
What is the InChIKey of N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is SNVCGRMYTPMZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O8/c1-32-21-11-17(12-22(33-2)23(21)34-3)24(30)26-18(14-29)25(31)28-8-6-27(7-9-28)13-16-4-5-19-20(10-16)36-15-35-19/h4-5,10-12,18,29H,6-9,13-15H2,1-3H3,(H,26,30).
What are the key properties of N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 501.54 g/mol, XLogP of 0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 5142724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).