N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide

C21H29N3O3 — CID 166413857

IUPACN-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-5-19(25)22(4)18-9-7-17(8-10-18)21(27)24-14-12-23(13-15-24)20(26)11-6-16(2)3/h5,7-10,16H,1,6,11-15H2,2-4H3
InChIKeyADWXZEHSTHEHSG-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.56
Rot. Bonds6

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

N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166413857) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166413857
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-5-19(25)22(4)18-9-7-17(8-10-18)21(27)24-14-12-23(13-15-24)20(26)11-6-16(2)3/h5,7-10,16H,1,6,11-15H2,2-4H3
InChIKeyADWXZEHSTHEHSG-UHFFFAOYSA-N
XLogP2.56
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
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-[(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-[4-[3-(difluoromethoxy)piperidine-1-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413995
1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666244
1-[4-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921603
N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
CID 166413444
N-[4-[6-(2-hydroxyethyl)-2,2-dimethylmorpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 167918351
3-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]propan-1-one
CID 108536950
4-methyl-1-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]pentan-1-one
CID 55922896
N-methyl-N-[4-[4-(4-methyl-2-oxo-1,3-oxazolidin-4-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166414228
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651
2-chloro-N,N-diethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55923154
N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
CID 166413474

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide (CID 166413857) is N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)cc1.
What is the InChIKey of N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is ADWXZEHSTHEHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-19(25)22(4)18-9-7-17(8-10-18)21(27)24-14-12-23(13-15-24)20(26)11-6-16(2)3/h5,7-10,16H,1,6,11-15H2,2-4H3.
What are the key properties of N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 371.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166413857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).