2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H31N3O4 — CID 46478731

IUPAC2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CCNC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C)c1ccccc1C
InChIInChI=1S/C22H31N3O4/c1-6-25(18-10-8-7-9-15(18)2)12-11-23-21(26)20-16(3)19(17(4)24-20)22(27)29-14-13-28-5/h7-10,24H,6,11-14H2,1-5H3,(H,23,26)
InChIKeyHNBDKNFPWBQEDZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.00
Rot. Bonds10

About 2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46478731) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46478731
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN(CCNC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C)c1ccccc1C
InChIInChI=1S/C22H31N3O4/c1-6-25(18-10-8-7-9-15(18)2)12-11-23-21(26)20-16(3)19(17(4)24-20)22(27)29-14-13-28-5/h7-10,24H,6,11-14H2,1-5H3,(H,23,26)
InChIKeyHNBDKNFPWBQEDZ-UHFFFAOYSA-N
XLogP3.00
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.00
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

methyl 5-[2-(diethylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 29368914
2-methoxyethyl 5-[(3,5-dimethylphenyl)-ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55760438
N'-ethyl-N-(2-methoxyethyl)-N'-(2-methylphenyl)ethane-1,2-diamine
CID 62575841
N-[2-(N-ethyl-2-methylanilino)ethyl]-2,4,5-trimethoxybenzamide
CID 46478751
ethyl 5-[2-(2-methoxyphenoxy)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9167483
2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60610383
ethyl 5-[ethyl(phenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46545897
2-methoxyethyl 5-[(3-bromophenyl)-[2-(diethylamino)ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55984345
ethyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306626
ethyl 2,4-dimethyl-5-[[(2-methylbenzoyl)amino]carbamoyl]-1H-pyrrole-3-carboxylate
CID 959524
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclopentyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719430

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46478731) is 2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCN(CCNC(=O)c1[nH]c(C)c(C(=O)OCCOC)c1C)c1ccccc1C.
What is the InChIKey of 2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HNBDKNFPWBQEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-6-25(18-10-8-7-9-15(18)2)12-11-23-21(26)20-16(3)19(17(4)24-20)22(27)29-14-13-28-5/h7-10,24H,6,11-14H2,1-5H3,(H,23,26).
What are the key properties of 2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[2-(N-ethyl-2-methylanilino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46478731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).