[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C25H30ClN3O5 — CID 25162657

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)[C@@H](NC(=O)c3ccccc3Cl)C(C)C)CC2)cc1
InChIInChI=1S/C25H30ClN3O5/c1-17(2)23(27-24(31)20-6-4-5-7-21(20)26)25(32)34-16-22(30)29-14-12-28(13-15-29)18-8-10-19(33-3)11-9-18/h4-11,17,23H,12-16H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyITAAZRBIASMQTI-QHCPKHFHSA-N
MW487.98 g/mol
LogP2.99
Rot. Bonds8

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 25162657) has the molecular formula C25H30ClN3O5 and a molecular weight of 487.98 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID25162657
Molecular FormulaC25H30ClN3O5
Molecular Weight487.98 g/mol
Exact Mass487.19
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)[C@@H](NC(=O)c3ccccc3Cl)C(C)C)CC2)cc1
InChIInChI=1S/C25H30ClN3O5/c1-17(2)23(27-24(31)20-6-4-5-7-21(20)26)25(32)34-16-22(30)29-14-12-28(13-15-29)18-8-10-19(33-3)11-9-18/h4-11,17,23H,12-16H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyITAAZRBIASMQTI-QHCPKHFHSA-N
XLogP2.99
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 42980359
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7260771
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
4-chloro-N-[1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55918148
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926912
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 7261551
3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 78775420

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 25162657) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is COc1ccc(N2CCN(C(=O)COC(=O)[C@@H](NC(=O)c3ccccc3Cl)C(C)C)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is ITAAZRBIASMQTI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30ClN3O5/c1-17(2)23(27-24(31)20-6-4-5-7-21(20)26)25(32)34-16-22(30)29-14-12-28(13-15-29)18-8-10-19(33-3)11-9-18/h4-11,17,23H,12-16H2,1-3H3,(H,27,31)/t23-/m0/s1.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 487.98 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 25162657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).