ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate

C24H30N4O3 — CID 70078986

IUPACethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2ccccc2)CCC1N1CCNCC1c1ccncc1
InChIInChI=1S/C24H30N4O3/c1-2-31-24(30)20-17-27(23(29)19-6-4-3-5-7-19)14-10-21(20)28-15-13-26-16-22(28)18-8-11-25-12-9-18/h3-9,11-12,20-22,26H,2,10,13-17H2,1H3
InChIKeyMCFWYPGPRPFIIT-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.12
Rot. Bonds5

About ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate

ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate (PubChem CID 70078986) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate
PubChem CID70078986
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Nameethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2ccccc2)CCC1N1CCNCC1c1ccncc1
InChIInChI=1S/C24H30N4O3/c1-2-31-24(30)20-17-27(23(29)19-6-4-3-5-7-19)14-10-21(20)28-15-13-26-16-22(28)18-8-11-25-12-9-18/h3-9,11-12,20-22,26H,2,10,13-17H2,1H3
InChIKeyMCFWYPGPRPFIIT-UHFFFAOYSA-N
XLogP2.12
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-(2-pyridin-4-ylpiperazin-1-yl)benzoyl]piperidine-4-carboxylate
CID 18918322
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11889765
ethyl 4-benzoylpiperazine-2-carboxylate
CID 18412087
[4-(2-pyridin-4-ylpiperazin-1-yl)cyclohexyl] acetate
CID 139796056
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
[(2S)-2-phenylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 94993839
3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]benzamide;hydrochloride
CID 120910733
4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]benzamide
CID 120910369
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate (CID 70078986) is ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate is CCOC(=O)C1CN(C(=O)c2ccccc2)CCC1N1CCNCC1c1ccncc1.
What is the InChIKey of ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate?
The InChIKey is MCFWYPGPRPFIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-2-31-24(30)20-17-27(23(29)19-6-4-3-5-7-19)14-10-21(20)28-15-13-26-16-22(28)18-8-11-25-12-9-18/h3-9,11-12,20-22,26H,2,10,13-17H2,1H3.
What are the key properties of ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate?
ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-4-(2-pyridin-4-ylpiperazin-1-yl)piperidine-3-carboxylate is sourced from PubChem (CID 70078986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).