N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide

C21H29N3O3 — CID 166413432

IUPACN-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCN(C3CCOCC3)C[C@H]2C)cc1
InChIInChI=1S/C21H29N3O3/c1-4-20(25)22(3)18-7-5-17(6-8-18)21(26)24-12-11-23(15-16(24)2)19-9-13-27-14-10-19/h4-8,16,19H,1,9-15H2,2-3H3/t16-/m1/s1
InChIKeyUXLIQNVQNNERAI-MRXNPFEDSA-N
MW371.48 g/mol
LogP2.16
Rot. Bonds4

About N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide

N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166413432) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166413432
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCN(C3CCOCC3)C[C@H]2C)cc1
InChIInChI=1S/C21H29N3O3/c1-4-20(25)22(3)18-7-5-17(6-8-18)21(26)24-12-11-23(15-16(24)2)19-9-13-27-14-10-19/h4-8,16,19H,1,9-15H2,2-3H3/t16-/m1/s1
InChIKeyUXLIQNVQNNERAI-MRXNPFEDSA-N
XLogP2.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
CID 166413444
N-methyl-N-[4-[3-(3,3,3-trifluoropropyl)morpholine-4-carbonyl]phenyl]prop-2-enamide
CID 166416087
N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 167870787
N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166414247
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
(5-bromo-3-methylfuran-2-yl)-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]methanone
CID 100699558
2-methyl-1-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
CID 167873034
N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167898934
(4-cyclopropyl-2-methylpiperazin-1-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 157019570
N-(1-ethyl-3-methylpiperidin-4-yl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414177
N-methyl-N-[4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166413666
N-[4-[3-(difluoromethoxy)piperidine-1-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413995

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide (CID 166413432) is N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CCN(C3CCOCC3)C[C@H]2C)cc1.
What is the InChIKey of N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is UXLIQNVQNNERAI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-20(25)22(3)18-7-5-17(6-8-18)21(26)24-12-11-23(15-16(24)2)19-9-13-27-14-10-19/h4-8,16,19H,1,9-15H2,2-3H3/t16-/m1/s1.
What are the key properties of N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 371.48 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[(2R)-2-methyl-4-(oxan-4-yl)piperazine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166413432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).