[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone

C25H33N3O2 — CID 57302315

IUPAC[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)C2CCN(CCC=C(NOCCN)c3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O2/c1-20-7-5-10-23(19-20)25(29)22-12-16-28(17-13-22)15-6-11-24(27-30-18-14-26)21-8-3-2-4-9-21/h2-5,7-11,19,22,27H,6,12-18,26H2,1H3
InChIKeyUVUUMMRSZRKOKR-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.80
Rot. Bonds10

About [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone

[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone (PubChem CID 57302315) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone
PubChem CID57302315
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)C2CCN(CCC=C(NOCCN)c3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O2/c1-20-7-5-10-23(19-20)25(29)22-12-16-28(17-13-22)15-6-11-24(27-30-18-14-26)21-8-3-2-4-9-21/h2-5,7-11,19,22,27H,6,12-18,26H2,1H3
InChIKeyUVUUMMRSZRKOKR-UHFFFAOYSA-N
XLogP3.80
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-(3-{(E)-3-[2-(4-methyl-piperazin-1-yl-methyl)-phenyl]-3-oxo-propenyl}-phenyl)-acrylamide
CID 25206850
(E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25206851
[1-[4-(2-Aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 57098663
[1-[4-(2-Aminoethoxyamino)-4-phenylbut-3-enyl]azepan-4-yl]-(4-fluorophenyl)methanone
CID 57283450
[1-[4-(2-Aminobutoxyamino)-4-phenylbut-3-enyl]pyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 57308638
[1-(4-Amino-4-phenylbutan-2-yl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 70033085
[1-(3-Amino-3-phenylpropyl)piperidin-4-yl]-phenylmethanone;dihydrochloride
CID 10111280
[1-(3-Amino-3-phenylpropyl)piperidin-4-yl]-phenylmethanone
CID 10111281
[1-[(4Z)-4-(2-aminoethoxyimino)-4-phenylbutyl]piperidin-4-yl]-(3-methylphenyl)methanone
CID 19078346
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[2-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25205730
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25205731
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25205732

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone?
The IUPAC name of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone (CID 57302315) is [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)C2CCN(CCC=C(NOCCN)c3ccccc3)CC2)c1.
What is the InChIKey of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone?
The InChIKey is UVUUMMRSZRKOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-20-7-5-10-23(19-20)25(29)22-12-16-28(17-13-22)15-6-11-24(27-30-18-14-26)21-8-3-2-4-9-21/h2-5,7-11,19,22,27H,6,12-18,26H2,1H3.
What are the key properties of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone?
[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone has a molecular weight of 407.56 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 57302315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).