N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide

C27H33N3O2 — CID 110082031

IUPACN-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2ccc[nH]2)CC1
InChIInChI=1S/C27H33N3O2/c1-29(20-23-9-4-2-5-10-23)26(31)19-27(22-32-25-12-6-3-7-13-25)14-17-30(18-15-27)21-24-11-8-16-28-24/h2-13,16,28H,14-15,17-22H2,1H3
InChIKeyFHEVIKWFYWAXMX-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.72
Rot. Bonds9

About N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide

N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide (PubChem CID 110082031) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide
PubChem CID110082031
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC NameN-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2ccc[nH]2)CC1
InChIInChI=1S/C27H33N3O2/c1-29(20-23-9-4-2-5-10-23)26(31)19-27(22-32-25-12-6-3-7-13-25)14-17-30(18-15-27)21-24-11-8-16-28-24/h2-13,16,28H,14-15,17-22H2,1H3
InChIKeyFHEVIKWFYWAXMX-UHFFFAOYSA-N
XLogP4.72
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]acetamide
CID 110082027
N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide
CID 110082056
N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
CID 110082016
N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide
CID 124974731
N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
CID 110082053
N-benzyl-2-[(3S)-1-benzylsulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124983540
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110081175
N-benzyl-N-methyl-2-[(3S)-1-(2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124946637
N-benzyl-2-[(3R)-1-(4-bromophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124940705
N-benzyl-N-methyl-2-(1H-pyrrol-2-yl)acetamide
CID 110690806
N-benzyl-2-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613
N-benzyl-2-[1-(3-methoxybenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 110081174

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide (CID 110082031) is N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide is CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2ccc[nH]2)CC1.
What is the InChIKey of N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide?
The InChIKey is FHEVIKWFYWAXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-29(20-23-9-4-2-5-10-23)26(31)19-27(22-32-25-12-6-3-7-13-25)14-17-30(18-15-27)21-24-11-8-16-28-24/h2-13,16,28H,14-15,17-22H2,1H3.
What are the key properties of N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide?
N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide has a molecular weight of 431.58 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 110082031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).