benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate

C22H27N3O2 — CID 170494832

IUPACbenzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc(N2CCNCC2)c1)OCc1ccccc1
InChIInChI=1S/C22H27N3O2/c26-22(27-18-20-8-2-1-3-9-20)24-12-5-4-7-19-10-6-11-21(17-19)25-15-13-23-14-16-25/h1-4,6-11,17,23H,5,12-16,18H2,(H,24,26)
InChIKeyQIUHMIIYHFGDDW-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.43
Rot. Bonds7

About benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate

benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate (PubChem CID 170494832) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
PubChem CID170494832
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namebenzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc(N2CCNCC2)c1)OCc1ccccc1
InChIInChI=1S/C22H27N3O2/c26-22(27-18-20-8-2-1-3-9-20)24-12-5-4-7-19-10-6-11-21(17-19)25-15-13-23-14-16-25/h1-4,6-11,17,23H,5,12-16,18H2,(H,24,26)
InChIKeyQIUHMIIYHFGDDW-UHFFFAOYSA-N
XLogP3.43
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202
6-[4-(phenylmethoxycarbonylamino)but-1-enyl]-1H-indole-2-carboxylic acid
CID 170494846
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
CID 170494383
benzyl N-[4-(1H-indol-5-yl)but-3-enyl]carbamate
CID 170494186
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
CID 170494884
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
CID 170494142
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate (CID 170494832) is benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cccc(N2CCNCC2)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate?
The InChIKey is QIUHMIIYHFGDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c26-22(27-18-20-8-2-1-3-9-20)24-12-5-4-7-19-10-6-11-21(17-19)25-15-13-23-14-16-25/h1-4,6-11,17,23H,5,12-16,18H2,(H,24,26).
What are the key properties of benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate?
benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate has a molecular weight of 365.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).