N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide

C15H23N3O2 — CID 142510815

IUPACN-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide
SMILESC#CCCC(=O)NCCN1CCN(C/C=C/C=O)CC1
InChIInChI=1S/C15H23N3O2/c1-2-3-6-15(20)16-7-9-18-12-10-17(11-13-18)8-4-5-14-19/h1,4-5,14H,3,6-13H2,(H,16,20)/b5-4+
InChIKeyFBBCUQORAKVQLN-SNAWJCMRSA-N
MW277.37 g/mol
LogP-0.11
Rot. Bonds8

About N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide

N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide (PubChem CID 142510815) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide.

Molecular Properties

Compound NameN-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide
PubChem CID142510815
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide
SMILESC#CCCC(=O)NCCN1CCN(C/C=C/C=O)CC1
InChIInChI=1S/C15H23N3O2/c1-2-3-6-15(20)16-7-9-18-12-10-17(11-13-18)8-4-5-14-19/h1,4-5,14H,3,6-13H2,(H,16,20)/b5-4+
InChIKeyFBBCUQORAKVQLN-SNAWJCMRSA-N
XLogP-0.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-4-hydroxybutanamide
CID 79193390
4-(methylamino)-N-(2-piperidin-1-ylethyl)butanamide;dihydrochloride
CID 119836634
N-(2-aminoethyl)pent-4-ynamide
CID 103840698
4-hydroxy-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 79200302
5-[2-(azepan-1-yl)ethylamino]-5-oxopentanoic acid
CID 53211701
N-(2-piperidin-1-ylethyl)pentanamide
CID 70962894
2-(4-hex-5-ynylpiperazin-1-yl)acetaldehyde;methanol
CID 176954240
N-but-3-ynylhex-5-ynamide
CID 10630847
N-(2-chloroethyl)hex-5-ynamide
CID 102137890
N-(4-hydroxybutyl)pent-4-ynamide
CID 87258816
4-(propan-2-ylamino)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 60850954
3-oxo-N,N'-bis(2-pyrrolidin-1-ylethyl)pentanediamide
CID 20664926

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide?
The IUPAC name of N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide (CID 142510815) is N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide.
What is the SMILES notation for N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide?
The canonical SMILES for N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide is C#CCCC(=O)NCCN1CCN(C/C=C/C=O)CC1.
What is the InChIKey of N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide?
The InChIKey is FBBCUQORAKVQLN-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-2-3-6-15(20)16-7-9-18-12-10-17(11-13-18)8-4-5-14-19/h1,4-5,14H,3,6-13H2,(H,16,20)/b5-4+.
What are the key properties of N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide?
N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide has a molecular weight of 277.37 g/mol, XLogP of -0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(E)-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pent-4-ynamide is sourced from PubChem (CID 142510815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).