ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride

C17H22Cl2N2O2 — CID 46737020

IUPACethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]c(C)c(CNCc2ccccc2Cl)c1C.Cl
InChIInChI=1S/C17H21ClN2O2.ClH/c1-4-22-17(21)16-11(2)14(12(3)20-16)10-19-9-13-7-5-6-8-15(13)18;/h5-8,19-20H,4,9-10H2,1-3H3;1H
InChIKeyVYZYXDVMBIUZOZ-UHFFFAOYSA-N
MW357.28 g/mol
LogP4.17
Rot. Bonds6

About ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride

ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 46737020) has the molecular formula C17H22Cl2N2O2 and a molecular weight of 357.28 g/mol. Its IUPAC name is ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID46737020
Molecular FormulaC17H22Cl2N2O2
Molecular Weight357.28 g/mol
Exact Mass356.11
IUPAC Nameethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]c(C)c(CNCc2ccccc2Cl)c1C.Cl
InChIInChI=1S/C17H21ClN2O2.ClH/c1-4-22-17(21)16-11(2)14(12(3)20-16)10-19-9-13-7-5-6-8-15(13)18;/h5-8,19-20H,4,9-10H2,1-3H3;1H
InChIKeyVYZYXDVMBIUZOZ-UHFFFAOYSA-N
XLogP4.17
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091707
ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
ethyl 4-[[(2-chlorophenyl)methyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091713
ethyl 4-[(2-chloro-N-methylanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 163198688
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953851
ethyl 3,5-dimethyl-4-[(3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 53213788
ethyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8632950
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
CID 6942339
ethyl 4-[(2-ethylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22515576
4-O-[(1S)-1-(2-chlorophenyl)ethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198823
ethyl 4-[(2-ethylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059244

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride (CID 46737020) is ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride is CCOC(=O)c1[nH]c(C)c(CNCc2ccccc2Cl)c1C.Cl.
What is the InChIKey of ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is VYZYXDVMBIUZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2.ClH/c1-4-22-17(21)16-11(2)14(12(3)20-16)10-19-9-13-7-5-6-8-15(13)18;/h5-8,19-20H,4,9-10H2,1-3H3;1H.
What are the key properties of ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride?
ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 357.28 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 46737020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).