ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate

C22H33N3O4 — CID 43920601

IUPACethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(Cc3cccc(OCC)c3)CC2)CC1
InChIInChI=1S/C22H33N3O4/c1-3-28-20-7-5-6-18(16-20)17-23-10-8-19(9-11-23)21(26)24-12-14-25(15-13-24)22(27)29-4-2/h5-7,16,19H,3-4,8-15,17H2,1-2H3
InChIKeyOPCFFKHRAACCFU-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.60
Rot. Bonds6

About ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 43920601) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID43920601
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nameethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(Cc3cccc(OCC)c3)CC2)CC1
InChIInChI=1S/C22H33N3O4/c1-3-28-20-7-5-6-18(16-20)17-23-10-8-19(9-11-23)21(26)24-12-14-25(15-13-24)22(27)29-4-2/h5-7,16,19H,3-4,8-15,17H2,1-2H3
InChIKeyOPCFFKHRAACCFU-UHFFFAOYSA-N
XLogP2.60
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate
CID 20980140
[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 43922406
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 163328359
ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 25249218
2,3-dihydroindol-1-yl-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]methanone
CID 38106377
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 165435270
N-(3,5-dimethylphenyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43919237
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903661

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate (CID 43920601) is ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(Cc3cccc(OCC)c3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is OPCFFKHRAACCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-3-28-20-7-5-6-18(16-20)17-23-10-8-19(9-11-23)21(26)24-12-14-25(15-13-24)22(27)29-4-2/h5-7,16,19H,3-4,8-15,17H2,1-2H3.
What are the key properties of ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 43920601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).