N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide

C21H28N4O4 — CID 166413444

IUPACN-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCC(NC(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C21H28N4O4/c1-3-19(26)23(2)18-6-4-16(5-7-18)20(27)24-10-8-17(9-11-24)22-21(28)25-12-14-29-15-13-25/h3-7,17H,1,8-15H2,2H3,(H,22,28)
InChIKeyBJKOQPFQVJLCIP-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.48
Rot. Bonds4

About N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide

N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide (PubChem CID 166413444) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
PubChem CID166413444
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCC(NC(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C21H28N4O4/c1-3-19(26)23(2)18-6-4-16(5-7-18)20(27)24-10-8-17(9-11-24)22-21(28)25-12-14-29-15-13-25/h3-7,17H,1,8-15H2,2H3,(H,22,28)
InChIKeyBJKOQPFQVJLCIP-UHFFFAOYSA-N
XLogP1.48
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167898934
N-methyl-N-[4-[4-(4-methyl-2-oxo-1,3-oxazolidin-4-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166414228
N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166413432
N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide
CID 167884693
N-methyl-N-[4-[3-(3,3,3-trifluoropropyl)morpholine-4-carbonyl]phenyl]prop-2-enamide
CID 166416087
N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
CID 166413474
N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166413857
N-[4-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166414107
N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]furan-2-carboxamide
CID 110821547
N-[4-[3-(difluoromethoxy)piperidine-1-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413995
N-[(3S)-1-[methyl(phenyl)carbamoyl]azepan-3-yl]morpholine-4-carboxamide
CID 96571011
N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413662

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide (CID 166413444) is N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide is C=CC(=O)N(C)c1ccc(C(=O)N2CCC(NC(=O)N3CCOCC3)CC2)cc1.
What is the InChIKey of N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide?
The InChIKey is BJKOQPFQVJLCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-19(26)23(2)18-6-4-16(5-7-18)20(27)24-10-8-17(9-11-24)22-21(28)25-12-14-29-15-13-25/h3-7,17H,1,8-15H2,2H3,(H,22,28).
What are the key properties of N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide?
N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide is sourced from PubChem (CID 166413444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).