3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid

C16H20N2O3 — CID 115277726

IUPAC3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CCCN(C(=O)Nc2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C16H20N2O3/c1-12-4-3-9-18(11-12)16(21)17-14-6-2-5-13(10-14)7-8-15(19)20/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyNNHFODGHAAQXLU-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.05
Rot. Bonds3

About 3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid

3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 115277726) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID115277726
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1CCCN(C(=O)Nc2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C16H20N2O3/c1-12-4-3-9-18(11-12)16(21)17-14-6-2-5-13(10-14)7-8-15(19)20/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,17,21)(H,19,20)
InChIKeyNNHFODGHAAQXLU-UHFFFAOYSA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-formylphenyl)-3-methylpiperidine-1-carboxamide
CID 106912818
(E)-3-[3-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115340576
3-[3-(morpholine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 115277723
(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 115340753
(E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 114411863
3-methyl-N-(3-propan-2-ylphenyl)piperidine-1-carboxamide
CID 47199347
3-methyl-N-(3-sulfamoylphenyl)piperidine-1-carboxamide
CID 47185999
(3S)-3-methyl-N-(3-sulfamoylphenyl)piperidine-1-carboxamide
CID 38150508
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
2-methyl-5-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 63652481
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(3R)-3-methyl-N-(3-pyrazol-1-ylphenyl)piperidine-1-carboxamide
CID 94190145

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid (CID 115277726) is 3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid is CC1CCCN(C(=O)Nc2cccc(C=CC(=O)O)c2)C1.
What is the InChIKey of 3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is NNHFODGHAAQXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-4-3-9-18(11-12)16(21)17-14-6-2-5-13(10-14)7-8-15(19)20/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid?
3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115277726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).