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

C17H21ClN2O2 — CID 163198688

IUPACethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C)c2ccccc2Cl)c1C
InChIInChI=1S/C17H21ClN2O2/c1-5-22-17(21)16-11(2)13(12(3)19-16)10-20(4)15-9-7-6-8-14(15)18/h6-9,19H,5,10H2,1-4H3
InChIKeyPZIQNWLETGXSIY-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.10
Rot. Bonds5

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

ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 163198688) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID163198688
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Nameethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C)c2ccccc2Cl)c1C
InChIInChI=1S/C17H21ClN2O2/c1-5-22-17(21)16-11(2)13(12(3)19-16)10-20(4)15-9-7-6-8-14(15)18/h6-9,19H,5,10H2,1-4H3
InChIKeyPZIQNWLETGXSIY-UHFFFAOYSA-N
XLogP4.10
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091707
ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091713
ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 46737020
ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091964
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953851
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
CID 6942339
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
ethyl 4-[[(4-acetylphenyl)sulfonyl-benzylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091965
ethyl 4-[[benzyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 163198688) is ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(C)c2ccccc2Cl)c1C.
What is the InChIKey of ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PZIQNWLETGXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-5-22-17(21)16-11(2)13(12(3)19-16)10-20(4)15-9-7-6-8-14(15)18/h6-9,19H,5,10H2,1-4H3.
What are the key properties of ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 320.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 163198688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).