N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide

C20H25N3O3 — CID 166420879

IUPACN-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1CC(=O)N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C20H25N3O3/c1-2-18(24)21-17-9-4-3-6-16(17)14-19(25)22-10-12-23(13-11-22)20(26)15-7-5-8-15/h2-4,6,9,15H,1,5,7-8,10-14H2,(H,21,24)
InChIKeyQRLYXAZQUQYCEU-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.82
Rot. Bonds5

About N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide

N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166420879) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166420879
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1CC(=O)N1CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C20H25N3O3/c1-2-18(24)21-17-9-4-3-6-16(17)14-19(25)22-10-12-23(13-11-22)20(26)15-7-5-8-15/h2-4,6,9,15H,1,5,7-8,10-14H2,(H,21,24)
InChIKeyQRLYXAZQUQYCEU-UHFFFAOYSA-N
XLogP1.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-oxo-2-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]phenyl]prop-2-enamide
CID 166420866
N-[2-[2-(1,3-oxazinan-3-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166420101
1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412778
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110797870
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
N,N-dimethyl-1-[2-[2-(prop-2-enoylamino)phenyl]acetyl]pyrrolidine-2-carboxamide
CID 166420126
N-[2-[2-oxo-2-(2-oxo-1,8-diazaspiro[4.5]decan-8-yl)ethyl]phenyl]prop-2-enamide
CID 166420099
N-[2-[2-[3-(ethylsulfamoyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420720
N-[2-[2-[3-(cyclobutylmethyl)morpholin-4-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 167763725
2,5-dimethyl-N-[1-[2-[2-(prop-2-enoylamino)phenyl]acetyl]piperidin-4-yl]furan-3-carboxamide
CID 166420856

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide (CID 166420879) is N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1CC(=O)N1CCN(C(=O)C2CCC2)CC1.
What is the InChIKey of N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is QRLYXAZQUQYCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-18(24)21-17-9-4-3-6-16(17)14-19(25)22-10-12-23(13-11-22)20(26)15-7-5-8-15/h2-4,6,9,15H,1,5,7-8,10-14H2,(H,21,24).
What are the key properties of N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 355.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166420879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).