ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H29N3O5 — CID 135582607

IUPACethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)c2ccc(OC(C)C)c(OC)c2)c1C
InChIInChI=1S/C22H29N3O5/c1-8-29-22(27)19-13(4)20(23-14(19)5)15(6)24-25-21(26)16-9-10-17(30-12(2)3)18(11-16)28-7/h9-12,23H,8H2,1-7H3,(H,25,26)/b24-15+
InChIKeyJMYSZTWFHPKERJ-BUVRLJJBSA-N
MW415.49 g/mol
LogP3.76
Rot. Bonds8

About ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135582607) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135582607
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nameethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)c2ccc(OC(C)C)c(OC)c2)c1C
InChIInChI=1S/C22H29N3O5/c1-8-29-22(27)19-13(4)20(23-14(19)5)15(6)24-25-21(26)16-9-10-17(30-12(2)3)18(11-16)28-7/h9-12,23H,8H2,1-7H3,(H,25,26)/b24-15+
InChIKeyJMYSZTWFHPKERJ-BUVRLJJBSA-N
XLogP3.76
TPSA102.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[(3-methoxy-4-propan-2-yloxybenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31724561
ethyl 5-[(E)-N-[(3,4-dimethoxyphenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135577408
ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4536678
ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135715909
ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2134054
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
N-[(Z)-1-[4-(azepan-1-yl)phenyl]ethylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 7966581
ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4964177
methyl 5-[2-(3,4-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525008
ethyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515189
ethyl 5-[(2R)-2-(2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986611
4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51149667

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135582607) is ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C(C)=N/NC(=O)c2ccc(OC(C)C)c(OC)c2)c1C.
What is the InChIKey of ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JMYSZTWFHPKERJ-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-8-29-22(27)19-13(4)20(23-14(19)5)15(6)24-25-21(26)16-9-10-17(30-12(2)3)18(11-16)28-7/h9-12,23H,8H2,1-7H3,(H,25,26)/b24-15+.
What are the key properties of ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135582607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).