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

C23H25N3O5 — CID 110495365

IUPAC1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCN(Cc1cccc(N2CCC(C(=O)O)CC2)c1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H25N3O5/c1-24(22(27)10-7-17-5-8-20(9-6-17)26(30)31)16-18-3-2-4-21(15-18)25-13-11-19(12-14-25)23(28)29/h2-10,15,19H,11-14,16H2,1H3,(H,28,29)/b10-7+
InChIKeyLDQDVUNSYJGYST-JXMROGBWSA-N
MW423.47 g/mol
LogP3.57
Rot. Bonds7

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

1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 110495365) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
PubChem CID110495365
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCN(Cc1cccc(N2CCC(C(=O)O)CC2)c1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H25N3O5/c1-24(22(27)10-7-17-5-8-20(9-6-17)26(30)31)16-18-3-2-4-21(15-18)25-13-11-19(12-14-25)23(28)29/h2-10,15,19H,11-14,16H2,1H3,(H,28,29)/b10-7+
InChIKeyLDQDVUNSYJGYST-JXMROGBWSA-N
XLogP3.57
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495412
(E)-N-methyl-3-(4-nitrophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333156
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26619338
4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
CID 71925142
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-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504593
1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504610
1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495402

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid (CID 110495365) is 1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid is CN(Cc1cccc(N2CCC(C(=O)O)CC2)c1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is LDQDVUNSYJGYST-JXMROGBWSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-24(22(27)10-7-17-5-8-20(9-6-17)26(30)31)16-18-3-2-4-21(15-18)25-13-11-19(12-14-25)23(28)29/h2-10,15,19H,11-14,16H2,1H3,(H,28,29)/b10-7+.
What are the key properties of 1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110495365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).