1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid

C23H26N2O3 — CID 110495363

IUPAC1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCN(Cc1cccc(N2CCC(C(=O)O)CC2)c1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H26N2O3/c1-24(22(26)11-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)25-14-12-20(13-15-25)23(27)28/h2-11,16,20H,12-15,17H2,1H3,(H,27,28)/b11-10+
InChIKeyRFEVWSNFFDKNSC-ZHACJKMWSA-N
MW378.47 g/mol
LogP3.66
Rot. Bonds6

About 1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid

1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 110495363) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
PubChem CID110495363
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCN(Cc1cccc(N2CCC(C(=O)O)CC2)c1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C23H26N2O3/c1-24(22(26)11-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)25-14-12-20(13-15-25)23(27)28/h2-11,16,20H,12-15,17H2,1H3,(H,27,28)/b11-10+
InChIKeyRFEVWSNFFDKNSC-ZHACJKMWSA-N
XLogP3.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-phenylprop-2-enamide
CID 26972711
1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495411
1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495389
1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495402
1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495412
N-benzyl-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 78774303
1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504593
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495379
(E)-3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 115343261

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid (CID 110495363) is 1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid is CN(Cc1cccc(N2CCC(C(=O)O)CC2)c1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is RFEVWSNFFDKNSC-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-24(22(26)11-10-18-6-3-2-4-7-18)17-19-8-5-9-21(16-19)25-14-12-20(13-15-25)23(27)28/h2-11,16,20H,12-15,17H2,1H3,(H,27,28)/b11-10+.
What are the key properties of 1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110495363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).