(E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal

C20H29N3O2 — CID 142855550

IUPAC(E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal
SMILESO=C/C=C/N(O)/C=C\NCCN1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C20H29N3O2/c24-18-4-13-23(25)17-12-21-11-16-22-14-9-20(10-15-22)8-7-19-5-2-1-3-6-19/h1-6,12-13,17-18,20-21,25H,7-11,14-16H2/b13-4+,17-12-
InChIKeyUSFGDTJOXKNGDF-ANGVIWGYSA-N
MW343.47 g/mol
LogP2.80
Rot. Bonds10

About (E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal

(E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal (PubChem CID 142855550) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal
PubChem CID142855550
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal
SMILESO=C/C=C/N(O)/C=C\NCCN1CCC(CCc2ccccc2)CC1
InChIInChI=1S/C20H29N3O2/c24-18-4-13-23(25)17-12-21-11-16-22-14-9-20(10-15-22)8-7-19-5-2-1-3-6-19/h1-6,12-13,17-18,20-21,25H,7-11,14-16H2/b13-4+,17-12-
InChIKeyUSFGDTJOXKNGDF-ANGVIWGYSA-N
XLogP2.80
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(2-phenylethyl)piperidine
CID 86059939
2-hydroxy-2-phenyl-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]acetamide
CID 142855670
N-[2-(4-benzylpiperidin-1-yl)ethyl]propan-1-amine
CID 53211570
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
3,3-dimethyl-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]indene-1-carboxamide
CID 142855600
ethane;N-methylmethanamine;2-[1-(3-phenylpropyl)piperidin-4-yl]acetaldehyde
CID 142596902
N-methyl-2-[1-(3-phenylpropyl)piperidin-4-yl]acetamide
CID 142597068
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
1-[1-(2-phenylethyl)piperidin-4-yl]propan-2-one
CID 91066531
4-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]pyridine-2,4-diamine
CID 142855634
ethene;1-(2-methylcyclopentyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]propan-2-amine
CID 142855686
(Z)-1-(4-cyclopropyl-3-pyridinyl)-N-[2-[4-(2-phenylethyl)piperidin-1-yl]ethyl]but-1-en-1-amine
CID 142855500

Frequently Asked Questions

What is the IUPAC name of (E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal?
The IUPAC name of (E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal (CID 142855550) is (E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal.
What is the SMILES notation for (E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal?
The canonical SMILES for (E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal is O=C/C=C/N(O)/C=C\NCCN1CCC(CCc2ccccc2)CC1.
What is the InChIKey of (E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal?
The InChIKey is USFGDTJOXKNGDF-ANGVIWGYSA-N. The full InChI is InChI=1S/C20H29N3O2/c24-18-4-13-23(25)17-12-21-11-16-22-14-9-20(10-15-22)8-7-19-5-2-1-3-6-19/h1-6,12-13,17-18,20-21,25H,7-11,14-16H2/b13-4+,17-12-.
What are the key properties of (E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal?
(E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal has a molecular weight of 343.47 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[hydroxy-[(Z)-2-[2-[4-(2-phenylethyl)piperidin-1-yl]ethylamino]ethenyl]amino]prop-2-enal is sourced from PubChem (CID 142855550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).