2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

C27H36N4O2 — CID 86906158

IUPAC2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
SMILESCc1ccc(N(CC(=O)NCC2CCN(c3ccccc3)C2)CC(=O)N2CCCCC2)cc1
InChIInChI=1S/C27H36N4O2/c1-22-10-12-25(13-11-22)31(21-27(33)29-15-6-3-7-16-29)20-26(32)28-18-23-14-17-30(19-23)24-8-4-2-5-9-24/h2,4-5,8-13,23H,3,6-7,14-21H2,1H3,(H,28,32)
InChIKeySUSVBURQIQGUGE-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.46
Rot. Bonds8

About 2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide (PubChem CID 86906158) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
PubChem CID86906158
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
SMILESCc1ccc(N(CC(=O)NCC2CCN(c3ccccc3)C2)CC(=O)N2CCCCC2)cc1
InChIInChI=1S/C27H36N4O2/c1-22-10-12-25(13-11-22)31(21-27(33)29-15-6-3-7-16-29)20-26(32)28-18-23-14-17-30(19-23)24-8-4-2-5-9-24/h2,4-5,8-13,23H,3,6-7,14-21H2,1H3,(H,28,32)
InChIKeySUSVBURQIQGUGE-UHFFFAOYSA-N
XLogP3.46
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55621850
ethyl 1-[methyl-[2-oxo-2-[[(3R)-1-phenylpyrrolidin-3-yl]methylamino]ethyl]amino]cyclohexane-1-carboxylate
CID 97029042
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
1-(2-phenylacetyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 55652415
2-(4-methyl-N-propylanilino)-1-piperidin-1-ylethanone
CID 86906131
2-[cyclopropyl(2-hydroxyethyl)amino]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 110899469
1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea
CID 110640390
1-N-(3-methylphenyl)-3-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1,3-dicarboxamide
CID 55836349
2-amino-2-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 120669772
N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]propanamide
CID 110640432
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide
CID 86937011

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide (CID 86906158) is 2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide is Cc1ccc(N(CC(=O)NCC2CCN(c3ccccc3)C2)CC(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The InChIKey is SUSVBURQIQGUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-22-10-12-25(13-11-22)31(21-27(33)29-15-6-3-7-16-29)20-26(32)28-18-23-14-17-30(19-23)24-8-4-2-5-9-24/h2,4-5,8-13,23H,3,6-7,14-21H2,1H3,(H,28,32).
What are the key properties of 2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide has a molecular weight of 448.61 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 86906158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).