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

C26H35N3O2 — CID 57237537

IUPAC[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCN(CCC=C(NOCCN)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C26H35N3O2/c1-20-10-11-24(21(2)19-20)26(30)23-12-16-29(17-13-23)15-6-9-25(28-31-18-14-27)22-7-4-3-5-8-22/h3-5,7-11,19,23,28H,6,12-18,27H2,1-2H3
InChIKeyRPVIJQTZAUNHMQ-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.11
Rot. Bonds10

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

[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 57237537) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
PubChem CID57237537
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCN(CCC=C(NOCCN)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C26H35N3O2/c1-20-10-11-24(21(2)19-20)26(30)23-12-16-29(17-13-23)15-6-9-25(28-31-18-14-27)22-7-4-3-5-8-22/h3-5,7-11,19,23,28H,6,12-18,27H2,1-2H3
InChIKeyRPVIJQTZAUNHMQ-UHFFFAOYSA-N
XLogP4.11
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone (CID 57237537) is [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)C2CCN(CCC=C(NOCCN)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is RPVIJQTZAUNHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-20-10-11-24(21(2)19-20)26(30)23-12-16-29(17-13-23)15-6-9-25(28-31-18-14-27)22-7-4-3-5-8-22/h3-5,7-11,19,23,28H,6,12-18,27H2,1-2H3.
What are the key properties of [1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone?
[1-[4-(2-aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 421.59 g/mol, XLogP of 4.11, 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]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 57237537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).