N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide

C23H31N3O3 — CID 14879861

IUPACN-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2C=O)CC1
InChIInChI=1S/C23H31N3O3/c1-3-22(28)26(20-8-5-4-6-9-20)23(19-29-2)11-14-24(15-12-23)16-17-25-13-7-10-21(25)18-27/h4-10,13,18H,3,11-12,14-17,19H2,1-2H3
InChIKeyMMJIRQOFPSZYOC-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.22
Rot. Bonds9

About N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide

N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide (PubChem CID 14879861) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide
PubChem CID14879861
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2C=O)CC1
InChIInChI=1S/C23H31N3O3/c1-3-22(28)26(20-8-5-4-6-9-20)23(19-29-2)11-14-24(15-12-23)16-17-25-13-7-10-21(25)18-27/h4-10,13,18H,3,11-12,14-17,19H2,1-2H3
InChIKeyMMJIRQOFPSZYOC-UHFFFAOYSA-N
XLogP3.22
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide (CID 14879861) is N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2cccc2C=O)CC1.
What is the InChIKey of N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide?
The InChIKey is MMJIRQOFPSZYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-22(28)26(20-8-5-4-6-9-20)23(19-29-2)11-14-24(15-12-23)16-17-25-13-7-10-21(25)18-27/h4-10,13,18H,3,11-12,14-17,19H2,1-2H3.
What are the key properties of N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide?
N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide has a molecular weight of 397.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-formylpyrrol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 14879861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).