[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

C23H29ClN4O4 — CID 141006182

IUPAC[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1Cl
InChIInChI=1S/C23H29ClN4O4/c1-23(2,3)32-21(29)19(25)14-16-7-8-17(15-18(16)24)31-22(30)28-12-10-27(11-13-28)20-6-4-5-9-26-20/h4-9,15,19H,10-14,25H2,1-3H3
InChIKeyBRQRQEAUZIUHTC-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.27
Rot. Bonds5

About [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 141006182) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
PubChem CID141006182
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Name[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(N)Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1Cl
InChIInChI=1S/C23H29ClN4O4/c1-23(2,3)32-21(29)19(25)14-16-7-8-17(15-18(16)24)31-22(30)28-12-10-27(11-13-28)20-6-4-5-9-26-20/h4-9,15,19H,10-14,25H2,1-3H3
InChIKeyBRQRQEAUZIUHTC-UHFFFAOYSA-N
XLogP3.27
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate with MolForge

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Related Compounds

[2-chloro-4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[(2S)-1,3-thiazolidine-2-carbonyl]amino]propyl]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
CID 91421891
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
(2S)-2-amino-3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 61148077
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
2-hydroxyethyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 79346353
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate
CID 139930508
(2S)-2-amino-4-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 22691110
2-(2,6-dichlorophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 86968963
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 51143811

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The IUPAC name of [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (CID 141006182) is [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)C(N)Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1Cl.
What is the InChIKey of [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The InChIKey is BRQRQEAUZIUHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-23(2,3)32-21(29)19(25)14-16-7-8-17(15-18(16)24)31-22(30)28-12-10-27(11-13-28)20-6-4-5-9-26-20/h4-9,15,19H,10-14,25H2,1-3H3.
What are the key properties of [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
[4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 460.96 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-chlorophenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 141006182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).