N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide

C24H33N3O2 — CID 52861399

IUPACN-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@@H]1CCCN(C(=O)c2cc(C)ccc2-n2c(C)ccc2C)C1
InChIInChI=1S/C24H33N3O2/c1-5-7-23(28)25-15-20-8-6-13-26(16-20)24(29)21-14-17(2)9-12-22(21)27-18(3)10-11-19(27)4/h9-12,14,20H,5-8,13,15-16H2,1-4H3,(H,25,28)/t20-/m0/s1
InChIKeyNQXDEENPCTZKSY-FQEVSTJZSA-N
MW395.55 g/mol
LogP4.17
Rot. Bonds6

About N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide

N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide (PubChem CID 52861399) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide
PubChem CID52861399
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC NameN-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide
SMILESCCCC(=O)NC[C@@H]1CCCN(C(=O)c2cc(C)ccc2-n2c(C)ccc2C)C1
InChIInChI=1S/C24H33N3O2/c1-5-7-23(28)25-15-20-8-6-13-26(16-20)24(29)21-14-17(2)9-12-22(21)27-18(3)10-11-19(27)4/h9-12,14,20H,5-8,13,15-16H2,1-4H3,(H,25,28)/t20-/m0/s1
InChIKeyNQXDEENPCTZKSY-FQEVSTJZSA-N
XLogP4.17
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide 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-[[(3R)-1-(2-methylbenzoyl)piperidin-3-yl]methyl]butanamide
CID 95304598
N-[[(3S)-1-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperidin-3-yl]methyl]butanamide
CID 97312968
5-[3-[(butanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119183261
N-[[(3R)-1-(4-ethylbenzoyl)piperidin-3-yl]methyl]butanamide
CID 95294529
N-[[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]methyl]butanamide
CID 51107687
N-[[(3R)-1-(4-methoxybenzoyl)piperidin-3-yl]methyl]butanamide
CID 95295388
[1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea
CID 80973642
N-[[1-(3-aminobenzoyl)piperidin-3-yl]methyl]butanamide;hydrochloride
CID 119761652
N-[[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]methyl]butanamide;hydrochloride
CID 119310763
N-[[(3S)-1-(2-methoxy-5-methylbenzoyl)piperidin-3-yl]methyl]propane-1-sulfonamide
CID 145184484
N-[[(3S)-1-[6-(cyclopropylamino)pyridine-3-carbonyl]piperidin-3-yl]methyl]butanamide
CID 95292303
(3-ethylpiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 43430151

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide?
The IUPAC name of N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide (CID 52861399) is N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide.
What is the SMILES notation for N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide?
The canonical SMILES for N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide is CCCC(=O)NC[C@@H]1CCCN(C(=O)c2cc(C)ccc2-n2c(C)ccc2C)C1.
What is the InChIKey of N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide?
The InChIKey is NQXDEENPCTZKSY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-5-7-23(28)25-15-20-8-6-13-26(16-20)24(29)21-14-17(2)9-12-22(21)27-18(3)10-11-19(27)4/h9-12,14,20H,5-8,13,15-16H2,1-4H3,(H,25,28)/t20-/m0/s1.
What are the key properties of N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide?
N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide has a molecular weight of 395.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]piperidin-3-yl]methyl]butanamide is sourced from PubChem (CID 52861399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).