4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C18H19Cl2N3O3 — CID 38993918

IUPAC4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C18H19Cl2N3O3/c1-9-15(11(3)24)10(2)23-16(9)18(26)22-7-6-21-17(25)12-4-5-13(19)14(20)8-12/h4-5,8,23H,6-7H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyAKEQRZNEOIAWGA-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.30
Rot. Bonds6

About 4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 38993918) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID38993918
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C18H19Cl2N3O3/c1-9-15(11(3)24)10(2)23-16(9)18(26)22-7-6-21-17(25)12-4-5-13(19)14(20)8-12/h4-5,8,23H,6-7H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyAKEQRZNEOIAWGA-UHFFFAOYSA-N
XLogP3.30
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidobutyl)-3,4-dichlorobenzamide
CID 110358538
3,4-dichloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 104593713
3,4-dichloro-N-[2-[[2-(4-methylphenyl)acetyl]amino]ethyl]benzamide
CID 38993458
4-acetyl-3,5-dimethyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1H-pyrrole-2-carboxamide
CID 31439511
3,4-dichloro-N-[2-(diethylcarbamoylamino)ethyl]benzamide
CID 108570671
3,4-dichloro-N-[2-(ethylsulfonylamino)ethyl]benzamide
CID 38426855
2-O-[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 42983050
3,4-dichloro-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429508
3,4-dichloro-N-[2-(3-chloropropanoylamino)ethyl]benzamide
CID 108570669
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
4-acetyl-3,5-dimethyl-N-[2-(methylamino)-2-oxoethyl]-1H-pyrrole-2-carboxamide
CID 32895816
4-acetyl-N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 46401265

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 38993918) is 4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of 4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is AKEQRZNEOIAWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-9-15(11(3)24)10(2)23-16(9)18(26)22-7-6-21-17(25)12-4-5-13(19)14(20)8-12/h4-5,8,23H,6-7H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of 4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 396.27 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 38993918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).