tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C25H31Cl2N3O4 — CID 20811681

IUPACtert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C25H31Cl2N3O4/c1-25(2,3)34-24(33)28-21(15-17-7-9-19(31)10-8-17)23(32)30-13-11-29(12-14-30)16-18-5-4-6-20(26)22(18)27/h4-10,21,31H,11-16H2,1-3H3,(H,28,33)
InChIKeyDTKNMOUQGBLLKA-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 20811681) has the molecular formula C25H31Cl2N3O4 and a molecular weight of 508.45 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID20811681
Molecular FormulaC25H31Cl2N3O4
Molecular Weight508.45 g/mol
Exact Mass507.17
IUPAC Nametert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C25H31Cl2N3O4/c1-25(2,3)34-24(33)28-21(15-17-7-9-19(31)10-8-17)23(32)30-13-11-29(12-14-30)16-18-5-4-6-20(26)22(18)27/h4-10,21,31H,11-16H2,1-3H3,(H,28,33)
InChIKeyDTKNMOUQGBLLKA-UHFFFAOYSA-N
XLogP4.48
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
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tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
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tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
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(2R)-2-amino-1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 99718988
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
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bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
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tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 53465684
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 20811681) is tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DTKNMOUQGBLLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O4/c1-25(2,3)34-24(33)28-21(15-17-7-9-19(31)10-8-17)23(32)30-13-11-29(12-14-30)16-18-5-4-6-20(26)22(18)27/h4-10,21,31H,11-16H2,1-3H3,(H,28,33).
What are the key properties of tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 508.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 20811681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).