ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H22N2O4 — CID 176515569

IUPACethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CNCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H22N2O4/c1-4-22-18(21)17-11(2)14(20-12(17)3)9-19-8-13-5-6-15-16(7-13)24-10-23-15/h5-7,19-20H,4,8-10H2,1-3H3
InChIKeySGXJWYYXKDNAGG-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.83
Rot. Bonds6

About ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 176515569) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID176515569
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CNCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H22N2O4/c1-4-22-18(21)17-11(2)14(20-12(17)3)9-19-8-13-5-6-15-16(7-13)24-10-23-15/h5-7,19-20H,4,8-10H2,1-3H3
InChIKeySGXJWYYXKDNAGG-UHFFFAOYSA-N
XLogP2.83
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[1,3-benzodioxol-5-ylmethyl-(4-methylbenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931620
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097
ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931618
ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295411
ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42998632
ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787395
ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390574
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
ethyl 2-acetamido-5-(1,3-benzodioxol-5-ylmethyl)-4-methylthiophene-3-carboxylate
CID 2332752
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
ethyl 5-[(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9357121

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 176515569) is ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CNCc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SGXJWYYXKDNAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-22-18(21)17-11(2)14(20-12(17)3)9-19-8-13-5-6-15-16(7-13)24-10-23-15/h5-7,19-20H,4,8-10H2,1-3H3.
What are the key properties of ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 176515569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).