ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate

C24H27N3O2 — CID 137201318

IUPACethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate
SMILESCCOC(=NN(Cc1ccccc1)c1ccccc1)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C24H27N3O2/c1-5-29-24(23-17(2)22(19(4)28)18(3)25-23)26-27(21-14-10-7-11-15-21)16-20-12-8-6-9-13-20/h6-15,25H,5,16H2,1-4H3
InChIKeyMMAYHXHILGBPKM-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.24
Rot. Bonds7

About ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate

ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate (PubChem CID 137201318) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate.

Molecular Properties

Compound Nameethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate
PubChem CID137201318
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Nameethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate
SMILESCCOC(=NN(Cc1ccccc1)c1ccccc1)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C24H27N3O2/c1-5-29-24(23-17(2)22(19(4)28)18(3)25-23)26-27(21-14-10-7-11-15-21)16-20-12-8-6-9-13-20/h6-15,25H,5,16H2,1-4H3
InChIKeyMMAYHXHILGBPKM-UHFFFAOYSA-N
XLogP5.24
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[benzyl(phenyl)hydrazinylidene]-2-chloroacetate
CID 12857757
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
[2-[benzyl(1-cyclopropylethyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 18201476
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
CID 8754963
ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
ethyl 4-[[(4-acetylphenyl)sulfonyl-benzylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091965
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772273
ethyl 4-[butyl(phenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3243958
methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56536486
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8886155

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate?
The IUPAC name of ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate (CID 137201318) is ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate.
What is the SMILES notation for ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate?
The canonical SMILES for ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate is CCOC(=NN(Cc1ccccc1)c1ccccc1)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate?
The InChIKey is MMAYHXHILGBPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-5-29-24(23-17(2)22(19(4)28)18(3)25-23)26-27(21-14-10-7-11-15-21)16-20-12-8-6-9-13-20/h6-15,25H,5,16H2,1-4H3.
What are the key properties of ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate?
ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate has a molecular weight of 389.50 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-N-benzyl-3,5-dimethyl-N-phenyl-1H-pyrrole-2-carbohydrazonate is sourced from PubChem (CID 137201318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).