(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one

C17H27N3O — CID 70542934

IUPAC(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(/NCCN)NC(C)(C)C)cc1C
InChIInChI=1S/C17H27N3O/c1-12-6-7-14(10-13(12)2)15(21)11-16(19-9-8-18)20-17(3,4)5/h6-7,10-11,19-20H,8-9,18H2,1-5H3/b16-11-
InChIKeyGUYLBMHFHZMTRS-WJDWOHSUSA-N
MW289.42 g/mol
LogP2.26
Rot. Bonds6

About (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one

(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 70542934) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
PubChem CID70542934
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(/NCCN)NC(C)(C)C)cc1C
InChIInChI=1S/C17H27N3O/c1-12-6-7-14(10-13(12)2)15(21)11-16(19-9-8-18)20-17(3,4)5/h6-7,10-11,19-20H,8-9,18H2,1-5H3/b16-11-
InChIKeyGUYLBMHFHZMTRS-WJDWOHSUSA-N
XLogP2.26
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one (CID 70542934) is (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C(/NCCN)NC(C)(C)C)cc1C.
What is the InChIKey of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is GUYLBMHFHZMTRS-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12-6-7-14(10-13(12)2)15(21)11-16(19-9-8-18)20-17(3,4)5/h6-7,10-11,19-20H,8-9,18H2,1-5H3/b16-11-.
What are the key properties of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 289.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70542934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).