ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate

C17H25N3O3 — CID 110287347

IUPACethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3/c1-2-23-17(22)18-9-8-16(21)20-12-10-19(11-13-20)14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,18,22)
InChIKeyWLGGNNKBYWVXAS-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.47
Rot. Bonds6

About ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate

ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate (PubChem CID 110287347) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
PubChem CID110287347
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nameethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3/c1-2-23-17(22)18-9-8-16(21)20-12-10-19(11-13-20)14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,18,22)
InChIKeyWLGGNNKBYWVXAS-UHFFFAOYSA-N
XLogP1.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]propanamide
CID 110287317
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide
CID 37165106
1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one
CID 109011519
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-(4-methylphenoxy)acetamide
CID 110287343
(E)-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-methyl-3-phenylprop-2-enamide
CID 110306377
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712
1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one
CID 109026883
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
ethyl 3-[(1-benzyl-4-methylpiperidine-4-carbonyl)amino]propanoate
CID 75455716
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate?
The IUPAC name of ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate (CID 110287347) is ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate.
What is the SMILES notation for ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate?
The canonical SMILES for ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate is CCOC(=O)NCCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate?
The InChIKey is WLGGNNKBYWVXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-23-17(22)18-9-8-16(21)20-12-10-19(11-13-20)14-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,18,22).
What are the key properties of ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate?
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate has a molecular weight of 319.41 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate is sourced from PubChem (CID 110287347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).