N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

C26H28N6O4 — CID 38065583

IUPACN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C26H28N6O4/c1-18-19(2)31(20-8-10-21(36-3)11-9-20)26(22(18)16-27)28-25(33)17-29-12-14-30(15-13-29)23-6-4-5-7-24(23)32(34)35/h4-11H,12-15,17H2,1-3H3,(H,28,33)
InChIKeyOLTIFROPHMJZND-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.64
Rot. Bonds7

About N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 38065583) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID38065583
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC NameN-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C26H28N6O4/c1-18-19(2)31(20-8-10-21(36-3)11-9-20)26(22(18)16-27)28-25(33)17-29-12-14-30(15-13-29)23-6-4-5-7-24(23)32(34)35/h4-11H,12-15,17H2,1-3H3,(H,28,33)
InChIKeyOLTIFROPHMJZND-UHFFFAOYSA-N
XLogP3.64
TPSA116.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]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-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 24506718
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 18131925
2-[4-(acetamidomethyl)piperidin-1-yl]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 55842996
methyl 1-[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665306
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(methylamino)acetamide
CID 18131908
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-methylsulfanylacetamide
CID 51119050
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 24584766
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(prop-2-ynylamino)acetamide
CID 18132003
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(4-nitrophenoxy)acetamide
CID 16797412
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 3212835
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16599562
N-(4-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3155501

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (CID 38065583) is N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is OLTIFROPHMJZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-18-19(2)31(20-8-10-21(36-3)11-9-20)26(22(18)16-27)28-25(33)17-29-12-14-30(15-13-29)23-6-4-5-7-24(23)32(34)35/h4-11H,12-15,17H2,1-3H3,(H,28,33).
What are the key properties of N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 488.55 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 38065583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).