benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride

C25H34ClN3O6 — CID 67849343

IUPACbenzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H](C)NC(=O)OCc3ccccc3)CC2)c(OC)c1OC.Cl
InChIInChI=1S/C25H33N3O6.ClH/c1-18(26-25(30)34-17-19-8-6-5-7-9-19)24(29)28-14-12-27(13-15-28)16-20-10-11-21(31-2)23(33-4)22(20)32-3;/h5-11,18H,12-17H2,1-4H3,(H,26,30);1H/t18-;/m1./s1
InChIKeyHYPYCHVDRXXMIK-GMUIIQOCSA-N
MW508.02 g/mol
LogP3.09
Rot. Bonds9

About benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride

benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride (PubChem CID 67849343) has the molecular formula C25H34ClN3O6 and a molecular weight of 508.02 g/mol. Its IUPAC name is benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride
PubChem CID67849343
Molecular FormulaC25H34ClN3O6
Molecular Weight508.02 g/mol
Exact Mass507.21
IUPAC Namebenzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H](C)NC(=O)OCc3ccccc3)CC2)c(OC)c1OC.Cl
InChIInChI=1S/C25H33N3O6.ClH/c1-18(26-25(30)34-17-19-8-6-5-7-9-19)24(29)28-14-12-27(13-15-28)16-20-10-11-21(31-2)23(33-4)22(20)32-3;/h5-11,18H,12-17H2,1-4H3,(H,26,30);1H/t18-;/m1./s1
InChIKeyHYPYCHVDRXXMIK-GMUIIQOCSA-N
XLogP3.09
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid
CID 67849456
benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate
CID 54152579
(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 70457281
[(2S,3S)-3-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]urea
CID 9069747
benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 18114923
benzyl N-[(2S)-1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 24653471
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132
benzyl (2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 56982458
benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate
CID 89449308
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
1-(4-benzylpiperazin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9071450

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride (CID 67849343) is benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride is COc1ccc(CN2CCN(C(=O)[C@@H](C)NC(=O)OCc3ccccc3)CC2)c(OC)c1OC.Cl.
What is the InChIKey of benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride?
The InChIKey is HYPYCHVDRXXMIK-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H33N3O6.ClH/c1-18(26-25(30)34-17-19-8-6-5-7-9-19)24(29)28-14-12-27(13-15-28)16-20-10-11-21(31-2)23(33-4)22(20)32-3;/h5-11,18H,12-17H2,1-4H3,(H,26,30);1H/t18-;/m1./s1.
What are the key properties of benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride?
benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride has a molecular weight of 508.02 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 67849343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).