3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide

C18H27N3O2 — CID 71993668

IUPAC3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C18H27N3O2/c1-15(2)14-18(22)19-16-4-6-17(7-5-16)23-13-12-21-10-8-20(3)9-11-21/h4-7,14H,8-13H2,1-3H3,(H,19,22)
InChIKeyPIZHCNWEVWVAHD-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.22
Rot. Bonds6

About 3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide

3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide (PubChem CID 71993668) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide
PubChem CID71993668
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C18H27N3O2/c1-15(2)14-18(22)19-16-4-6-17(7-5-16)23-13-12-21-10-8-20(3)9-11-21/h4-7,14H,8-13H2,1-3H3,(H,19,22)
InChIKeyPIZHCNWEVWVAHD-UHFFFAOYSA-N
XLogP2.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.22
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

(2E,4E)-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]hexa-2,4-dienamide
CID 75407986
2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanamide
CID 71993662
(2R)-2-amino-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propanamide
CID 119903586
(2S)-2-amino-3,3-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butanamide
CID 119903588
4-amino-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pentanamide;trihydrochloride
CID 120566066
3-amino-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]cyclopentane-1-carboxamide
CID 119903580
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 9259187
1-[2-(4-iodophenoxy)ethyl]-4-methylpiperazine
CID 15616300
N-(4-ethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]acetamide
CID 9259318
1-methyl-4-[2-(4-prop-2-enoxyphenoxy)ethyl]piperazine;hydrochloride
CID 6457262
3-methylsulfanyl-1-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]prop-2-en-1-one
CID 68712042
ethyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836577

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide (CID 71993668) is 3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide is CC(C)=CC(=O)Nc1ccc(OCCN2CCN(C)CC2)cc1.
What is the InChIKey of 3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide?
The InChIKey is PIZHCNWEVWVAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15(2)14-18(22)19-16-4-6-17(7-5-16)23-13-12-21-10-8-20(3)9-11-21/h4-7,14H,8-13H2,1-3H3,(H,19,22).
What are the key properties of 3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide?
3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide has a molecular weight of 317.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-2-enamide is sourced from PubChem (CID 71993668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).