tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate

C19H26ClN3O4 — CID 16617166

IUPACtert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClN3O4/c1-19(2,3)27-18(26)23-12-10-22(11-13-23)16(24)8-9-21-17(25)14-4-6-15(20)7-5-14/h4-7H,8-13H2,1-3H3,(H,21,25)
InChIKeyXOTNGYMUMCMDRF-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate (PubChem CID 16617166) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
PubChem CID16617166
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Nametert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClN3O4/c1-19(2,3)27-18(26)23-12-10-22(11-13-23)16(24)8-9-21-17(25)14-4-6-15(20)7-5-14/h4-7H,8-13H2,1-3H3,(H,21,25)
InChIKeyXOTNGYMUMCMDRF-UHFFFAOYSA-N
XLogP2.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[3-oxo-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]propyl]benzamide
CID 55802990
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
4-chloro-N-[3-oxo-3-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propyl]benzamide
CID 38027747
4-tert-butyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
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tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918934
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
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4-chloro-N-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 25471182
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 110605703
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate (CID 16617166) is tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is XOTNGYMUMCMDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-19(2,3)27-18(26)23-12-10-22(11-13-23)16(24)8-9-21-17(25)14-4-6-15(20)7-5-14/h4-7H,8-13H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 16617166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).