methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate

C23H30N2O4 — CID 52845388

IUPACmethyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate
SMILESCCCCCOc1ccc(C(=O)N2CCC(n3cccc3C(=O)OC)CC2)cc1
InChIInChI=1S/C23H30N2O4/c1-3-4-5-17-29-20-10-8-18(9-11-20)22(26)24-15-12-19(13-16-24)25-14-6-7-21(25)23(27)28-2/h6-11,14,19H,3-5,12-13,15-17H2,1-2H3
InChIKeyWOMDEEXUYVSDRG-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.32
Rot. Bonds8

About methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate

methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate (PubChem CID 52845388) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate
PubChem CID52845388
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namemethyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate
SMILESCCCCCOc1ccc(C(=O)N2CCC(n3cccc3C(=O)OC)CC2)cc1
InChIInChI=1S/C23H30N2O4/c1-3-4-5-17-29-20-10-8-18(9-11-20)22(26)24-15-12-19(13-16-24)25-14-6-7-21(25)23(27)28-2/h6-11,14,19H,3-5,12-13,15-17H2,1-2H3
InChIKeyWOMDEEXUYVSDRG-UHFFFAOYSA-N
XLogP4.32
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
1-(4-heptoxybenzoyl)piperidine-4-carbohydrazide
CID 54794046
[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate
CID 102208723
[3-(methylamino)piperidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119492407
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543778
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
morpholin-4-yl-[1-(4-pentoxybenzoyl)piperidin-4-yl]methanone
CID 112767205
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 120814614
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
2-[1-(4-butoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592559

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate (CID 52845388) is methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate is CCCCCOc1ccc(C(=O)N2CCC(n3cccc3C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate?
The InChIKey is WOMDEEXUYVSDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-4-5-17-29-20-10-8-18(9-11-20)22(26)24-15-12-19(13-16-24)25-14-6-7-21(25)23(27)28-2/h6-11,14,19H,3-5,12-13,15-17H2,1-2H3.
What are the key properties of methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate?
methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(4-pentoxybenzoyl)piperidin-4-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 52845388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).