benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate

C24H30N2O4 — CID 68884800

IUPACbenzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate
SMILESCCOC(=O)CNc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)ccc1C
InChIInChI=1S/C24H30N2O4/c1-3-29-23(27)15-25-22-14-20(12-11-18(22)2)21-10-7-13-26(16-21)24(28)30-17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,21,25H,3,7,10,13,15-17H2,1-2H3
InChIKeyXGZGYTBNLQOGAS-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.49
Rot. Bonds7

About benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate

benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate (PubChem CID 68884800) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate
PubChem CID68884800
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namebenzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate
SMILESCCOC(=O)CNc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)ccc1C
InChIInChI=1S/C24H30N2O4/c1-3-29-23(27)15-25-22-14-20(12-11-18(22)2)21-10-7-13-26(16-21)24(28)30-17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,21,25H,3,7,10,13,15-17H2,1-2H3
InChIKeyXGZGYTBNLQOGAS-UHFFFAOYSA-N
XLogP4.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl {[{2-[({[(benzyloxy)carbonyl]amino}acetyl)amino]-5-methylphenyl}(phenyl)methyl]amino}acetate
CID 3527724
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 24979731
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 24980087
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 25162174
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 25163647
Ethyl 2-[4-[8-[methyl(phenylmethoxycarbonyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]acetate
CID 132060408
Carbanilic acid, o-(ethoxymethyl)-, 2-piperidinoethyl ester, oxalate (1:1)
CID 54501
Carbanilic acid, o-(propoxymethyl)-, 2-piperidinoethyl ester, oxalate (1:1)
CID 54503
Carbanilic acid, o-(butoxymethyl)-, 2-piperidinoethyl ester, hydrochloride
CID 54505
Carbanilic acid, o-((pentyloxy)methyl)-, 2-piperidinoethyl ester, hydrochloride
CID 54507
Carbanilic acid, m-(ethoxymethyl)-, 2-piperidinoethyl ester, hydrochloride
CID 54509
Carbanilic acid, m-(propoxymethyl)-, 2-piperidinoethyl ester, hydrochloride
CID 54511

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate (CID 68884800) is benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate is CCOC(=O)CNc1cc(C2CCCN(C(=O)OCc3ccccc3)C2)ccc1C.
What is the InChIKey of benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate?
The InChIKey is XGZGYTBNLQOGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-3-29-23(27)15-25-22-14-20(12-11-18(22)2)21-10-7-13-26(16-21)24(28)30-17-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,21,25H,3,7,10,13,15-17H2,1-2H3.
What are the key properties of benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate?
benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[(2-ethoxy-2-oxoethyl)amino]-4-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68884800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).