2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H28N2O5 — CID 48585206

IUPAC2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(COCC3CC3)c2)c1C
InChIInChI=1S/C22H28N2O5/c1-14-19(22(26)29-10-9-27-3)15(2)23-20(14)21(25)24-18-6-4-5-17(11-18)13-28-12-16-7-8-16/h4-6,11,16,23H,7-10,12-13H2,1-3H3,(H,24,25)
InChIKeyZNAKACUCHCPUEH-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.61
Rot. Bonds10

About 2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 48585206) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID48585206
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(COCC3CC3)c2)c1C
InChIInChI=1S/C22H28N2O5/c1-14-19(22(26)29-10-9-27-3)15(2)23-20(14)21(25)24-18-6-4-5-17(11-18)13-28-12-16-7-8-16/h4-6,11,16,23H,7-10,12-13H2,1-3H3,(H,24,25)
InChIKeyZNAKACUCHCPUEH-UHFFFAOYSA-N
XLogP3.61
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
methyl 5-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86962176
2-methoxyethyl 2,4-dimethyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 75526442
N-[3-(cyclopropylmethoxymethyl)phenyl]-3,4,5-trimethoxybenzamide
CID 48584262
N-[3-(cyclopropylmethoxymethyl)phenyl]-5-ethyl-2-hydroxybenzamide
CID 56552661
methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841
4-amino-N-[3-(cyclopropylmethoxymethyl)phenyl]pentanamide
CID 120561459
2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46472335
4-(cyclopropanecarbonylamino)-N-[3-(cyclopropylmethoxymethyl)phenyl]benzamide
CID 48584588
N-[3-(cyclopropylmethoxymethyl)phenyl]-4-methoxypiperidine-4-carboxamide
CID 119754019
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428
2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclobutyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55759497

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 48585206) is 2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(COCC3CC3)c2)c1C.
What is the InChIKey of 2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZNAKACUCHCPUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14-19(22(26)29-10-9-27-3)15(2)23-20(14)21(25)24-18-6-4-5-17(11-18)13-28-12-16-7-8-16/h4-6,11,16,23H,7-10,12-13H2,1-3H3,(H,24,25).
What are the key properties of 2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[[3-(cyclopropylmethoxymethyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 48585206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).