N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide

C21H28Cl2N2O2 — CID 90306289

IUPACN-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide
SMILESC=C1C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C(CC(C)(C)C)N1C
InChIInChI=1S/C21H28Cl2N2O2/c1-13-19(26)18(17(25(13)5)12-21(2,3)4)20(27)24-10-6-7-14-8-9-15(22)16(23)11-14/h8-9,11,17,26H,1,6-7,10,12H2,2-5H3,(H,24,27)
InChIKeyOMDDVDWHRMJBBX-UHFFFAOYSA-N
MW411.37 g/mol
LogP5.12
Rot. Bonds6

About N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide (PubChem CID 90306289) has the molecular formula C21H28Cl2N2O2 and a molecular weight of 411.37 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide
PubChem CID90306289
Molecular FormulaC21H28Cl2N2O2
Molecular Weight411.37 g/mol
Exact Mass410.15
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide
SMILESC=C1C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C(CC(C)(C)C)N1C
InChIInChI=1S/C21H28Cl2N2O2/c1-13-19(26)18(17(25(13)5)12-21(2,3)4)20(27)24-10-6-7-14-8-9-15(22)16(23)11-14/h8-9,11,17,26H,1,6-7,10,12H2,2-5H3,(H,24,27)
InChIKeyOMDDVDWHRMJBBX-UHFFFAOYSA-N
XLogP5.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide (CID 90306289) is N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide is C=C1C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C(CC(C)(C)C)N1C.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide?
The InChIKey is OMDDVDWHRMJBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O2/c1-13-19(26)18(17(25(13)5)12-21(2,3)4)20(27)24-10-6-7-14-8-9-15(22)16(23)11-14/h8-9,11,17,26H,1,6-7,10,12H2,2-5H3,(H,24,27).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide has a molecular weight of 411.37 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90306289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).