2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one

C18H27N3O — CID 23856583

IUPAC2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one
SMILESC=C(C)c1ccc(NC(C)(C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H27N3O/c1-14(2)15-6-8-16(9-7-15)19-18(3,4)17(22)21-12-10-20(5)11-13-21/h6-9,19H,1,10-13H2,2-5H3
InChIKeyZQMBZHQXDHEKCV-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.68
Rot. Bonds4

About 2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one

2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one (PubChem CID 23856583) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one
PubChem CID23856583
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one
SMILESC=C(C)c1ccc(NC(C)(C)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H27N3O/c1-14(2)15-6-8-16(9-7-15)19-18(3,4)17(22)21-12-10-20(5)11-13-21/h6-9,19H,1,10-13H2,2-5H3
InChIKeyZQMBZHQXDHEKCV-UHFFFAOYSA-N
XLogP2.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108960803
2-anilino-2-methyl-1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)propan-1-one
CID 50953250
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
N-(4-acetylphenyl)-4-methylpiperazine-1-carboxamide
CID 47127479
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-phenylpropanamide
CID 108960744
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride
CID 154884834
2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 158455362
2,2-dimethyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 3360236
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 110429166
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one?
The IUPAC name of 2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one (CID 23856583) is 2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one is C=C(C)c1ccc(NC(C)(C)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one?
The InChIKey is ZQMBZHQXDHEKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-14(2)15-6-8-16(9-7-15)19-18(3,4)17(22)21-12-10-20(5)11-13-21/h6-9,19H,1,10-13H2,2-5H3.
What are the key properties of 2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one?
2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one has a molecular weight of 301.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylpiperazin-1-yl)-2-(4-prop-1-en-2-ylanilino)propan-1-one is sourced from PubChem (CID 23856583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).