N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide

C27H31N3O3 — CID 108553254

IUPACN-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)NC2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1C
InChIInChI=1S/C27H31N3O3/c1-19-6-7-20(2)26(21(19)3)33-18-25(31)28-23-12-16-30(17-13-23)27(32)22-8-10-24(11-9-22)29-14-4-5-15-29/h4-11,14-15,23H,12-13,16-18H2,1-3H3,(H,28,31)
InChIKeyIIAUFISHFGYYLD-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.20
Rot. Bonds6

About N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide

N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 108553254) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID108553254
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)NC2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1C
InChIInChI=1S/C27H31N3O3/c1-19-6-7-20(2)26(21(19)3)33-18-25(31)28-23-12-16-30(17-13-23)27(32)22-8-10-24(11-9-22)29-14-4-5-15-29/h4-11,14-15,23H,12-13,16-18H2,1-3H3,(H,28,31)
InChIKeyIIAUFISHFGYYLD-UHFFFAOYSA-N
XLogP4.20
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553287
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553251
4-oxo-N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]pentanamide
CID 108558077
2-phenyl-N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]acetamide
CID 108551296
phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108560995
N-[1-(2-phenylacetyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553233
tert-butyl N-[2-oxo-2-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548177
N-[1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553238
N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553275
N-[2-oxo-2-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]amino]ethyl]benzamide
CID 108550446
N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554724
N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]naphthalene-1-carboxamide
CID 108554034

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide (CID 108553254) is N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)NC2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1C.
What is the InChIKey of N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is IIAUFISHFGYYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-19-6-7-20(2)26(21(19)3)33-18-25(31)28-23-12-16-30(17-13-23)27(32)22-8-10-24(11-9-22)29-14-4-5-15-29/h4-11,14-15,23H,12-13,16-18H2,1-3H3,(H,28,31).
What are the key properties of N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide?
N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 445.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 108553254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).