benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C23H28ClN3O3 — CID 27535993

IUPACbenzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H28ClN3O3/c1-17(2)21(25-23(29)30-16-18-8-4-3-5-9-18)22(28)27-14-12-26(13-15-27)20-11-7-6-10-19(20)24/h3-11,17,21H,12-16H2,1-2H3,(H,25,29)/t21-/m0/s1
InChIKeyNDWFEUNXWPWDHC-NRFANRHFSA-N
MW429.95 g/mol
LogP3.94
Rot. Bonds6

About benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 27535993) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID27535993
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Namebenzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H28ClN3O3/c1-17(2)21(25-23(29)30-16-18-8-4-3-5-9-18)22(28)27-14-12-26(13-15-27)20-11-7-6-10-19(20)24/h3-11,17,21H,12-16H2,1-2H3,(H,25,29)/t21-/m0/s1
InChIKeyNDWFEUNXWPWDHC-NRFANRHFSA-N
XLogP3.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 27535993) is benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NDWFEUNXWPWDHC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-17(2)21(25-23(29)30-16-18-8-4-3-5-9-18)22(28)27-14-12-26(13-15-27)20-11-7-6-10-19(20)24/h3-11,17,21H,12-16H2,1-2H3,(H,25,29)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 429.95 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 27535993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).