benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate

C22H32N4O4 — CID 55822163

IUPACbenzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
SMILESO=C(NCCCC(=O)N1CCN(CC(=O)N2CCCC2)CC1)OCc1ccccc1
InChIInChI=1S/C22H32N4O4/c27-20(9-6-10-23-22(29)30-18-19-7-2-1-3-8-19)26-15-13-24(14-16-26)17-21(28)25-11-4-5-12-25/h1-3,7-8H,4-6,9-18H2,(H,23,29)
InChIKeyIAECLIQTTPLWET-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.46
Rot. Bonds8

About benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate

benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate (PubChem CID 55822163) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
PubChem CID55822163
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Namebenzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
SMILESO=C(NCCCC(=O)N1CCN(CC(=O)N2CCCC2)CC1)OCc1ccccc1
InChIInChI=1S/C22H32N4O4/c27-20(9-6-10-23-22(29)30-18-19-7-2-1-3-8-19)26-15-13-24(14-16-26)17-21(28)25-11-4-5-12-25/h1-3,7-8H,4-6,9-18H2,(H,23,29)
InChIKeyIAECLIQTTPLWET-UHFFFAOYSA-N
XLogP1.46
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55821651
benzyl N-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55853418
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate
CID 55937257
benzyl N-[(2S)-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propan-2-yl]carbamate
CID 18157233
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide
CID 46429504
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118895151
benzyl N-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]carbamate
CID 55874885
benzyl N-[4-oxo-4-[3-(piperidine-1-carbonyl)anilino]butyl]carbamate
CID 55892585

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate (CID 55822163) is benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate is O=C(NCCCC(=O)N1CCN(CC(=O)N2CCCC2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is IAECLIQTTPLWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c27-20(9-6-10-23-22(29)30-18-19-7-2-1-3-8-19)26-15-13-24(14-16-26)17-21(28)25-11-4-5-12-25/h1-3,7-8H,4-6,9-18H2,(H,23,29).
What are the key properties of benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate?
benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 55822163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).