methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H28N2O5 — CID 46801626

IUPACmethyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)N(C)Cc2cccc(OC)c2OC)c1C
InChIInChI=1S/C21H28N2O5/c1-12-17(21(25)28-7)13(2)22-18(12)19(24)14(3)23(4)11-15-9-8-10-16(26-5)20(15)27-6/h8-10,14,22H,11H2,1-7H3
InChIKeyIDUXAGBVKARLOK-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.14
Rot. Bonds8

About methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46801626) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46801626
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namemethyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)N(C)Cc2cccc(OC)c2OC)c1C
InChIInChI=1S/C21H28N2O5/c1-12-17(21(25)28-7)13(2)22-18(12)19(24)14(3)23(4)11-15-9-8-10-16(26-5)20(15)27-6/h8-10,14,22H,11H2,1-7H3
InChIKeyIDUXAGBVKARLOK-UHFFFAOYSA-N
XLogP3.14
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2,4-dimethyl-5-[(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 8516723
ethyl 5-[(2S)-2-[(2-methoxy-5-methylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8805585
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
methyl 5-[(2S)-2-[(3-carbamoylphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 95153135
ethyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515189
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(1-phenylethyl)propanamide
CID 42913829
methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51083201
(2R)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9169420
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanamide
CID 46630581
N-(2-bromo-4-methylphenyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanamide
CID 24506925
methyl 5-[(2S)-2-(3-methoxynaphthalene-2-carbonyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7376933
ethyl 5-[(2R)-2-[(4-ethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515426

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46801626) is methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)N(C)Cc2cccc(OC)c2OC)c1C.
What is the InChIKey of methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is IDUXAGBVKARLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-12-17(21(25)28-7)13(2)22-18(12)19(24)14(3)23(4)11-15-9-8-10-16(26-5)20(15)27-6/h8-10,14,22H,11H2,1-7H3.
What are the key properties of methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46801626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).