methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C21H27N3O4 — CID 47793381

IUPACmethyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cccc(CN3CCOCC3)c2)c(C)c1C(=O)OC
InChIInChI=1S/C21H27N3O4/c1-4-17-18(21(26)27-3)14(2)19(23-17)20(25)22-16-7-5-6-15(12-16)13-24-8-10-28-11-9-24/h5-7,12,23H,4,8-11,13H2,1-3H3,(H,22,25)
InChIKeySVPWFQMUVXAHDI-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.76
Rot. Bonds6

About methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 47793381) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID47793381
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cccc(CN3CCOCC3)c2)c(C)c1C(=O)OC
InChIInChI=1S/C21H27N3O4/c1-4-17-18(21(26)27-3)14(2)19(23-17)20(25)22-16-7-5-6-15(12-16)13-24-8-10-28-11-9-24/h5-7,12,23H,4,8-11,13H2,1-3H3,(H,22,25)
InChIKeySVPWFQMUVXAHDI-UHFFFAOYSA-N
XLogP2.76
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-ethyl-4-methyl-5-[[2-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 51207851
methyl 2-ethyl-4-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 35070861
methyl 2-ethyl-4-methyl-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55767652
methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46411664
4-bromo-1,3-dimethyl-N-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-5-carboxamide
CID 998824
N-[3-(morpholin-4-ylmethyl)phenyl]-4-pentoxybenzamide
CID 52751437
3-(4-methoxyphenyl)-N-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19508813
[3-(morpholin-4-ylmethyl)phenyl]thiourea
CID 97033783
4-O-methyl 2-O-(2-morpholin-4-yl-2-oxoethyl) 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 17446674
N-(3,4-dimethylphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 46769268
2-(3-methylpyrazol-1-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]acetamide
CID 19516890
3,5-dimethyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53059455

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 47793381) is methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)Nc2cccc(CN3CCOCC3)c2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is SVPWFQMUVXAHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-17-18(21(26)27-3)14(2)19(23-17)20(25)22-16-7-5-6-15(12-16)13-24-8-10-28-11-9-24/h5-7,12,23H,4,8-11,13H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methyl-5-[[3-(morpholin-4-ylmethyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 47793381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).