N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide

C22H24ClN3O2 — CID 166410390

IUPACN-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCC(Nc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-2-21(27)24-15-16-3-5-17(6-4-16)22(28)26-13-11-20(12-14-26)25-19-9-7-18(23)8-10-19/h2-10,20,25H,1,11-15H2,(H,24,27)
InChIKeyUOLASPFIVLCUEV-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.86
Rot. Bonds6

About N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide

N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide (PubChem CID 166410390) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
PubChem CID166410390
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC NameN-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCC(Nc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-2-21(27)24-15-16-3-5-17(6-4-16)22(28)26-13-11-20(12-14-26)25-19-9-7-18(23)8-10-19/h2-10,20,25H,1,11-15H2,(H,24,27)
InChIKeyUOLASPFIVLCUEV-UHFFFAOYSA-N
XLogP3.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide
CID 166405747
N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 154860614
(4-chlorophenyl)-[4-[3-(hydroxymethyl)anilino]piperidin-1-yl]methanone
CID 100693749
N-[[4-[4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410425
2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 87790481
N-[[4-[4-(4-chlorophenoxy)piperidine-1-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 67168820
(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
N-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 52730929
N-[[4-(4-ethoxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404416
(4-chlorophenyl)-[3-[4-(4-fluoroanilino)piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 143257051
N-[[4-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166404584

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide (CID 166410390) is N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2CCC(Nc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The InChIKey is UOLASPFIVLCUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-2-21(27)24-15-16-3-5-17(6-4-16)22(28)26-13-11-20(12-14-26)25-19-9-7-18(23)8-10-19/h2-10,20,25H,1,11-15H2,(H,24,27).
What are the key properties of N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide has a molecular weight of 397.91 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166410390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).