4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

C25H28N4O3 — CID 166625702

IUPAC4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)Nc2cccc(CCC(=O)Nc3ccccc3N)c2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C25H28N4O3/c1-4-19-23(16(3)30)15(2)27-24(19)25(32)28-18-9-7-8-17(14-18)12-13-22(31)29-21-11-6-5-10-20(21)26/h5-11,14,27H,4,12-13,26H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyVXAGNKFGIRXLSP-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.49
Rot. Bonds8

About 4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 166625702) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID166625702
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)Nc2cccc(CCC(=O)Nc3ccccc3N)c2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C25H28N4O3/c1-4-19-23(16(3)30)15(2)27-24(19)25(32)28-18-9-7-8-17(14-18)12-13-22(31)29-21-11-6-5-10-20(21)26/h5-11,14,27H,4,12-13,26H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyVXAGNKFGIRXLSP-UHFFFAOYSA-N
XLogP4.49
TPSA117.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (CID 166625702) is 4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is CCc1c(C(=O)Nc2cccc(CCC(=O)Nc3ccccc3N)c2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is VXAGNKFGIRXLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-4-19-23(16(3)30)15(2)27-24(19)25(32)28-18-9-7-8-17(14-18)12-13-22(31)29-21-11-6-5-10-20(21)26/h5-11,14,27H,4,12-13,26H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of 4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-[3-(2-aminoanilino)-3-oxopropyl]phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 166625702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).