tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate

C20H30ClN3O4 — CID 123875989

IUPACtert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
SMILESCCc1cc(NCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)cc1Cl
InChIInChI=1S/C20H30ClN3O4/c1-6-14-11-16(17(27-5)12-15(14)21)22-13-18(25)23-7-9-24(10-8-23)19(26)28-20(2,3)4/h11-12,22H,6-10,13H2,1-5H3
InChIKeyGNZOJKPYCCSSTC-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate (PubChem CID 123875989) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
PubChem CID123875989
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Nametert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
SMILESCCc1cc(NCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)cc1Cl
InChIInChI=1S/C20H30ClN3O4/c1-6-14-11-16(17(27-5)12-15(14)21)22-13-18(25)23-7-9-24(10-8-23)19(26)28-20(2,3)4/h11-12,22H,6-10,13H2,1-5H3
InChIKeyGNZOJKPYCCSSTC-UHFFFAOYSA-N
XLogP3.40
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate
CID 144720257
1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819730
tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate
CID 140721343
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
ethyl 4-[2-(2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003881
2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 39964978
N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide
CID 176855027
tert-butyl 4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 71909700
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
2-[4-chloro-5-(iodomethyl)-2-methoxyanilino]acetic acid
CID 155215325
3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid
CID 90460456
1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one
CID 134605304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate (CID 123875989) is tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate is CCc1cc(NCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)cc1Cl.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is GNZOJKPYCCSSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O4/c1-6-14-11-16(17(27-5)12-15(14)21)22-13-18(25)23-7-9-24(10-8-23)19(26)28-20(2,3)4/h11-12,22H,6-10,13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 411.93 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 123875989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).