(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid

C17H23NO2 — CID 103499693

IUPAC(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC(C)C1CCN(c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C17H23NO2/c1-13(2)15-9-11-18(12-10-15)16-6-3-14(4-7-16)5-8-17(19)20/h3-8,13,15H,9-12H2,1-2H3,(H,19,20)/b8-5+
InChIKeyHLDXNZKMWQULGP-VMPITWQZSA-N
MW273.38 g/mol
LogP3.66
Rot. Bonds4

About (E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 103499693) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID103499693
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCC(C)C1CCN(c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C17H23NO2/c1-13(2)15-9-11-18(12-10-15)16-6-3-14(4-7-16)5-8-17(19)20/h3-8,13,15H,9-12H2,1-2H3,(H,19,20)/b8-5+
InChIKeyHLDXNZKMWQULGP-VMPITWQZSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43585529
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76948954
(E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid
CID 21021946
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 111434188
(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid
CID 113290768
(E)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 79943270
(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
CID 104690853
3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
CID 76912170
(E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 115966678
1-(4-tert-butylphenyl)-4-propan-2-ylpiperidine;ethane
CID 145175028
potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
CID 173041796

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid (CID 103499693) is (E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid is CC(C)C1CCN(c2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is HLDXNZKMWQULGP-VMPITWQZSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(2)15-9-11-18(12-10-15)16-6-3-14(4-7-16)5-8-17(19)20/h3-8,13,15H,9-12H2,1-2H3,(H,19,20)/b8-5+.
What are the key properties of (E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 103499693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).