(E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine

C26H37N3O2 — CID 143503105

IUPAC(E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine
SMILESCCN1CCCC(Oc2ccc(C)cc2)C1.CN/C=C(/C(C)=O)c1cccc(CN)c1
InChIInChI=1S/C14H21NO.C12H16N2O/c1-3-15-10-4-5-14(11-15)16-13-8-6-12(2)7-9-13;1-9(15)12(8-14-2)11-5-3-4-10(6-11)7-13/h6-9,14H,3-5,10-11H2,1-2H3;3-6,8,14H,7,13H2,1-2H3/b;12-8-
InChIKeyVWFVWEREIKBPSX-XGFRQXOSSA-N
MW423.60 g/mol
LogP4.15
Rot. Bonds7

About (E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine

(E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine (PubChem CID 143503105) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is (E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine.

Molecular Properties

Compound Name(E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine
PubChem CID143503105
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name(E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine
SMILESCCN1CCCC(Oc2ccc(C)cc2)C1.CN/C=C(/C(C)=O)c1cccc(CN)c1
InChIInChI=1S/C14H21NO.C12H16N2O/c1-3-15-10-4-5-14(11-15)16-13-8-6-12(2)7-9-13;1-9(15)12(8-14-2)11-5-3-4-10(6-11)7-13/h6-9,14H,3-5,10-11H2,1-2H3;3-6,8,14H,7,13H2,1-2H3/b;12-8-
InChIKeyVWFVWEREIKBPSX-XGFRQXOSSA-N
XLogP4.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-2-[4-(1-ethylpiperidin-3-yl)oxyanilino]-1H-imidazol-5-yl]-(3-ethylphenyl)methanone
CID 142830473
1-ethyl-3-(4-ethylphenoxy)piperidine
CID 142830615
[4-amino-2-[4-(1-ethylpiperidin-3-yl)oxyanilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone
CID 10322123
N-[3-(aminomethyl)phenyl]-3-(3-methoxypiperidin-1-yl)propanamide
CID 102956603
3-(4-methylphenoxy)piperidine-1-carboxylic acid
CID 175309673
[3-[(3-methoxypiperidin-1-yl)methyl]phenyl]methanamine
CID 102956590
methyl 3-[(3S)-1-ethylpiperidin-3-yl]benzoate
CID 22856993
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxyphenyl]propanoic acid
CID 24967601
[3-(aminomethyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 43584058
3-(4-azidophenoxy)-1-ethylpiperidine
CID 151164549
N-[[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]methyl]acetamide
CID 102735859
N-[3-(aminomethyl)phenyl]-1-ethylpiperidin-4-amine
CID 174624334

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine?
The IUPAC name of (E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine (CID 143503105) is (E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine.
What is the SMILES notation for (E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine?
The canonical SMILES for (E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine is CCN1CCCC(Oc2ccc(C)cc2)C1.CN/C=C(/C(C)=O)c1cccc(CN)c1.
What is the InChIKey of (E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine?
The InChIKey is VWFVWEREIKBPSX-XGFRQXOSSA-N. The full InChI is InChI=1S/C14H21NO.C12H16N2O/c1-3-15-10-4-5-14(11-15)16-13-8-6-12(2)7-9-13;1-9(15)12(8-14-2)11-5-3-4-10(6-11)7-13/h6-9,14H,3-5,10-11H2,1-2H3;3-6,8,14H,7,13H2,1-2H3/b;12-8-.
What are the key properties of (E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine?
(E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine has a molecular weight of 423.60 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(aminomethyl)phenyl]-4-(methylamino)but-3-en-2-one;1-ethyl-3-(4-methylphenoxy)piperidine is sourced from PubChem (CID 143503105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).