N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide

C25H31N3O5 — CID 655215

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide
SMILESCOCCC(=O)N(Cc1ccc2c(c1)OCO2)C(C(=O)NC1CCCCC1)c1ccncc1
InChIInChI=1S/C25H31N3O5/c1-31-14-11-23(29)28(16-18-7-8-21-22(15-18)33-17-32-21)24(19-9-12-26-13-10-19)25(30)27-20-5-3-2-4-6-20/h7-10,12-13,15,20,24H,2-6,11,14,16-17H2,1H3,(H,27,30)
InChIKeyZFYXOZDEQFULRO-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.37
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide (PubChem CID 655215) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide
PubChem CID655215
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide
SMILESCOCCC(=O)N(Cc1ccc2c(c1)OCO2)C(C(=O)NC1CCCCC1)c1ccncc1
InChIInChI=1S/C25H31N3O5/c1-31-14-11-23(29)28(16-18-7-8-21-22(15-18)33-17-32-21)24(19-9-12-26-13-10-19)25(30)27-20-5-3-2-4-6-20/h7-10,12-13,15,20,24H,2-6,11,14,16-17H2,1H3,(H,27,30)
InChIKeyZFYXOZDEQFULRO-UHFFFAOYSA-N
XLogP3.37
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide (CID 655215) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide is COCCC(=O)N(Cc1ccc2c(c1)OCO2)C(C(=O)NC1CCCCC1)c1ccncc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide?
The InChIKey is ZFYXOZDEQFULRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-31-14-11-23(29)28(16-18-7-8-21-22(15-18)33-17-32-21)24(19-9-12-26-13-10-19)25(30)27-20-5-3-2-4-6-20/h7-10,12-13,15,20,24H,2-6,11,14,16-17H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide has a molecular weight of 453.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-3-methoxypropanamide is sourced from PubChem (CID 655215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).