3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate

C18H27N3O2 — CID 102015940

IUPAC3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O2/c1-16(19)14-18(22)23-13-5-8-20-9-11-21(12-10-20)15-17-6-3-2-4-7-17/h2-4,6-7,14H,5,8-13,15,19H2,1H3/b16-14-
InChIKeyYMZLWYILIIGVJK-PEZBUJJGSA-N
MW317.43 g/mol
LogP1.60
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate

3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate (PubChem CID 102015940) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate
PubChem CID102015940
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O2/c1-16(19)14-18(22)23-13-5-8-20-9-11-21(12-10-20)15-17-6-3-2-4-7-17/h2-4,6-7,14H,5,8-13,15,19H2,1H3/b16-14-
InChIKeyYMZLWYILIIGVJK-PEZBUJJGSA-N
XLogP1.60
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 3-aminobut-2-enoate
CID 70415758
2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate
CID 70416273
3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
CID 70418565
5-(4-benzylpiperazin-1-yl)-N'-hydroxypentanimidamide
CID 76905955
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
1-benzyl-4-heptylpiperazine
CID 22088087
2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
CID 18430905
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate
CID 88677924
6-(4-benzylpiperazin-1-yl)hexan-2-amine
CID 82853260
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate (CID 102015940) is 3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate is C/C(N)=C/C(=O)OCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate?
The InChIKey is YMZLWYILIIGVJK-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-16(19)14-18(22)23-13-5-8-20-9-11-21(12-10-20)15-17-6-3-2-4-7-17/h2-4,6-7,14H,5,8-13,15,19H2,1H3/b16-14-.
What are the key properties of 3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate?
3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate has a molecular weight of 317.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 102015940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).