N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide

C21H36N6O2 — CID 45240687

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide
SMILESCCN1CCCC1CNC(=O)CCC1CCN(C(=O)CCCn2cncn2)CC1
InChIInChI=1S/C21H36N6O2/c1-2-25-11-3-5-19(25)15-23-20(28)8-7-18-9-13-26(14-10-18)21(29)6-4-12-27-17-22-16-24-27/h16-19H,2-15H2,1H3,(H,23,28)
InChIKeyWEABWPAODKCKRK-UHFFFAOYSA-N
MW404.56 g/mol
LogP1.68
Rot. Bonds10

About N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide (PubChem CID 45240687) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide
PubChem CID45240687
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide
SMILESCCN1CCCC1CNC(=O)CCC1CCN(C(=O)CCCn2cncn2)CC1
InChIInChI=1S/C21H36N6O2/c1-2-25-11-3-5-19(25)15-23-20(28)8-7-18-9-13-26(14-10-18)21(29)6-4-12-27-17-22-16-24-27/h16-19H,2-15H2,1H3,(H,23,28)
InChIKeyWEABWPAODKCKRK-UHFFFAOYSA-N
XLogP1.68
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide (CID 45240687) is N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide is CCN1CCCC1CNC(=O)CCC1CCN(C(=O)CCCn2cncn2)CC1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide?
The InChIKey is WEABWPAODKCKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2/c1-2-25-11-3-5-19(25)15-23-20(28)8-7-18-9-13-26(14-10-18)21(29)6-4-12-27-17-22-16-24-27/h16-19H,2-15H2,1H3,(H,23,28).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide has a molecular weight of 404.56 g/mol, XLogP of 1.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 45240687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).