propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H29N3O4 — CID 27665309

IUPACpropan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOc1ccccc1N1CCN(C(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)CC1
InChIInChI=1S/C22H29N3O4/c1-14(2)29-22(27)19-15(3)20(23-16(19)4)21(26)25-12-10-24(11-13-25)17-8-6-7-9-18(17)28-5/h6-9,14,23H,10-13H2,1-5H3
InChIKeyWLYOASORLNTKPV-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.17
Rot. Bonds5

About propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 27665309) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID27665309
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namepropan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOc1ccccc1N1CCN(C(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)CC1
InChIInChI=1S/C22H29N3O4/c1-14(2)29-22(27)19-15(3)20(23-16(19)4)21(26)25-12-10-24(11-13-25)17-8-6-7-9-18(17)28-5/h6-9,14,23H,10-13H2,1-5H3
InChIKeyWLYOASORLNTKPV-UHFFFAOYSA-N
XLogP3.17
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32978431
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17414454
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55768607
methyl 5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42912006
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 31301024
ethyl 1-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethylpyrrole-2-carboxylate
CID 20879074
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502403
1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 17224606

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 27665309) is propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COc1ccccc1N1CCN(C(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)CC1.
What is the InChIKey of propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WLYOASORLNTKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14(2)29-22(27)19-15(3)20(23-16(19)4)21(26)25-12-10-24(11-13-25)17-8-6-7-9-18(17)28-5/h6-9,14,23H,10-13H2,1-5H3.
What are the key properties of propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27665309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).