N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide

C21H29Cl2N3O3 — CID 90314195

IUPACN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide
SMILESCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCOC(C)C)C1=O
InChIInChI=1S/C21H29Cl2N3O3/c1-4-26-13-16(19(21(26)28)24-10-11-29-14(2)3)20(27)25-9-5-6-15-7-8-17(22)18(23)12-15/h7-8,12,14,24H,4-6,9-11,13H2,1-3H3,(H,25,27)
InChIKeyZQKONJDKUPQIRR-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.17
Rot. Bonds11

About N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide (PubChem CID 90314195) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide
PubChem CID90314195
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide
SMILESCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCOC(C)C)C1=O
InChIInChI=1S/C21H29Cl2N3O3/c1-4-26-13-16(19(21(26)28)24-10-11-29-14(2)3)20(27)25-9-5-6-15-7-8-17(22)18(23)12-15/h7-8,12,14,24H,4-6,9-11,13H2,1-3H3,(H,25,27)
InChIKeyZQKONJDKUPQIRR-UHFFFAOYSA-N
XLogP3.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide (CID 90314195) is N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide is CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCOC(C)C)C1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide?
The InChIKey is ZQKONJDKUPQIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl2N3O3/c1-4-26-13-16(19(21(26)28)24-10-11-29-14(2)3)20(27)25-9-5-6-15-7-8-17(22)18(23)12-15/h7-8,12,14,24H,4-6,9-11,13H2,1-3H3,(H,25,27).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide has a molecular weight of 442.39 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90314195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).