(E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid

C16H20N2O3 — CID 106740464

IUPAC(E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CC(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CCN1
InChIInChI=1S/C16H20N2O3/c1-11-10-13(8-9-17-11)16(21)18-14-5-2-12(3-6-14)4-7-15(19)20/h2-7,11,13,17H,8-10H2,1H3,(H,18,21)(H,19,20)/b7-4+
InChIKeyAXOCCKPBFLGDMT-QPJJXVBHSA-N
MW288.35 g/mol
LogP2.11
Rot. Bonds4

About (E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 106740464) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID106740464
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CC(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CCN1
InChIInChI=1S/C16H20N2O3/c1-11-10-13(8-9-17-11)16(21)18-14-5-2-12(3-6-14)4-7-15(19)20/h2-7,11,13,17H,8-10H2,1H3,(H,18,21)(H,19,20)/b7-4+
InChIKeyAXOCCKPBFLGDMT-QPJJXVBHSA-N
XLogP2.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-N-[4-(cyclopropanecarbonylamino)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120619530
methyl N-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]carbamate
CID 106739126
(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 115342369
N-(4-cyanophenyl)-2-methylpiperidine-4-carboxamide
CID 106738623
(2S,4S)-2-methyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 120616359
(2S,4S)-2-methyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide;hydrochloride
CID 120616358
(2S,4S)-2-methyl-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 120632144
methyl 4-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate
CID 120616157
N-(3,4-difluorophenyl)-2-methylpiperidine-4-carboxamide
CID 106738606
N-(3,4-dichlorophenyl)-2-methylpiperidine-4-carboxamide
CID 106738581
(2S,4S)-N-[4-(cyclopropylcarbamoyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 120619355
(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid
CID 45387395

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid (CID 106740464) is (E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid is CC1CC(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CCN1.
What is the InChIKey of (E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is AXOCCKPBFLGDMT-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-10-13(8-9-17-11)16(21)18-14-5-2-12(3-6-14)4-7-15(19)20/h2-7,11,13,17H,8-10H2,1H3,(H,18,21)(H,19,20)/b7-4+.
What are the key properties of (E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-methylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 106740464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).