methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C20H31N3O4 — CID 71911905

IUPACmethyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOc1ccc(N2CCN(C(=O)C(CC(C)C)NC(=O)OC)CC2)cc1
InChIInChI=1S/C20H31N3O4/c1-5-27-17-8-6-16(7-9-17)22-10-12-23(13-11-22)19(24)18(14-15(2)3)21-20(25)26-4/h6-9,15,18H,5,10-14H2,1-4H3,(H,21,25)
InChIKeyJLJYKKKOPWCEBJ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.50
Rot. Bonds7

About methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 71911905) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID71911905
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Namemethyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOc1ccc(N2CCN(C(=O)C(CC(C)C)NC(=O)OC)CC2)cc1
InChIInChI=1S/C20H31N3O4/c1-5-27-17-8-6-16(7-9-17)22-10-12-23(13-11-22)19(24)18(14-15(2)3)21-20(25)26-4/h6-9,15,18H,5,10-14H2,1-4H3,(H,21,25)
InChIKeyJLJYKKKOPWCEBJ-UHFFFAOYSA-N
XLogP2.50
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 94287158
2-(4-ethoxyanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17449282
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089
tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
CID 57169179
4-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112384
tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57044275
N-butyl-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113103898
N-[2-(4-ethoxyphenoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 22830514
2-(4-methoxyphenyl)-N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]acetamide
CID 110285557
methyl N-[(2R)-4-methyl-1-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 52805498
methyl N-[1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate
CID 78136916
N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108941820

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 71911905) is methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CCOc1ccc(N2CCN(C(=O)C(CC(C)C)NC(=O)OC)CC2)cc1.
What is the InChIKey of methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JLJYKKKOPWCEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-5-27-17-8-6-16(7-9-17)22-10-12-23(13-11-22)19(24)18(14-15(2)3)21-20(25)26-4/h6-9,15,18H,5,10-14H2,1-4H3,(H,21,25).
What are the key properties of methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-(4-ethoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 71911905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).