ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H34N2O4 — CID 53091573

IUPACethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(OC)cc2)C(=O)CC2CCCC2)c1C
InChIInChI=1S/C25H34N2O4/c1-5-31-25(29)24-17(2)22(18(3)26-24)16-27(23(28)14-19-8-6-7-9-19)15-20-10-12-21(30-4)13-11-20/h10-13,19,26H,5-9,14-16H2,1-4H3
InChIKeyPYWHHXYSDZKBNC-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.93
Rot. Bonds9

About ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091573) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091573
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nameethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(OC)cc2)C(=O)CC2CCCC2)c1C
InChIInChI=1S/C25H34N2O4/c1-5-31-25(29)24-17(2)22(18(3)26-24)16-27(23(28)14-19-8-6-7-9-19)15-20-10-12-21(30-4)13-11-20/h10-13,19,26H,5-9,14-16H2,1-4H3
InChIKeyPYWHHXYSDZKBNC-UHFFFAOYSA-N
XLogP4.93
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(4-methoxyphenyl)methyl-[3-(4-methoxyphenyl)propanoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091565
ethyl 4-[[(4-methoxybenzoyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091572
ethyl 4-[[[2-(4-fluorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091563
ethyl 4-[[(4-methoxyphenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091797
ethyl 4-[[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methylcarbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044842
ethyl 4-[[(4-methoxyphenyl)methyl-(2-methylpropylcarbamoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091801
ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091787
ethyl 4-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091567
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 5-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51206692
ethyl 4-[[(4-ethoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92730247

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091573) is ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc(OC)cc2)C(=O)CC2CCCC2)c1C.
What is the InChIKey of ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PYWHHXYSDZKBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-5-31-25(29)24-17(2)22(18(3)26-24)16-27(23(28)14-19-8-6-7-9-19)15-20-10-12-21(30-4)13-11-20/h10-13,19,26H,5-9,14-16H2,1-4H3.
What are the key properties of ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).