2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid

C20H26N4O6 — CID 11668883

IUPAC2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCN(C(=O)/C=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1)C(=O)O
InChIInChI=1S/C20H26N4O6/c1-13(20(27)28)21-19(26)15-8-10-23(11-9-15)18(25)7-5-14-4-6-16(22(2)3)17(12-14)24(29)30/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,26)(H,27,28)/b7-5+
InChIKeySCZNYGXKCRWCQJ-FNORWQNLSA-N
MW418.45 g/mol
LogP1.50
Rot. Bonds7

About 2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid

2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 11668883) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID11668883
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)C1CCN(C(=O)/C=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1)C(=O)O
InChIInChI=1S/C20H26N4O6/c1-13(20(27)28)21-19(26)15-8-10-23(11-9-15)18(25)7-5-14-4-6-16(22(2)3)17(12-14)24(29)30/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,26)(H,27,28)/b7-5+
InChIKeySCZNYGXKCRWCQJ-FNORWQNLSA-N
XLogP1.50
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

methyl (2S)-2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 143005592
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11677290
(E)-1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 6218913
2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11697646
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
(E)-3-[4-(dimethylamino)-3-nitrophenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6154355
(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70339361
N-[1-(2,4-dichlorophenyl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 17485493
1-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 2918068
(2S)-2-[(1-benzoylpiperidine-4-carbonyl)amino]propanoic acid
CID 119238348
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 46575630
N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55469440

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 11668883) is 2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is CC(NC(=O)C1CCN(C(=O)/C=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1)C(=O)O.
What is the InChIKey of 2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is SCZNYGXKCRWCQJ-FNORWQNLSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-13(20(27)28)21-19(26)15-8-10-23(11-9-15)18(25)7-5-14-4-6-16(22(2)3)17(12-14)24(29)30/h4-7,12-13,15H,8-11H2,1-3H3,(H,21,26)(H,27,28)/b7-5+.
What are the key properties of 2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 418.45 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(E)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11668883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).