2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid

C25H39N3O4 — CID 23171931

IUPAC2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
SMILESC=C(CCCCCCCCCCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(=O)O
InChIInChI=1S/C25H39N3O4/c1-22(25(29)30)12-10-8-6-4-2-3-5-7-9-11-17-26-18-20-27(21-19-26)23-13-15-24(16-14-23)28(31)32/h13-16H,1-12,17-21H2,(H,29,30)
InChIKeyJEADQEIYBNJLCN-UHFFFAOYSA-N
MW445.60 g/mol
LogP5.65
Rot. Bonds16

About 2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid

2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid (PubChem CID 23171931) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid.

Molecular Properties

Compound Name2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
PubChem CID23171931
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
SMILESC=C(CCCCCCCCCCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(=O)O
InChIInChI=1S/C25H39N3O4/c1-22(25(29)30)12-10-8-6-4-2-3-5-7-9-11-17-26-18-20-27(21-19-26)23-13-15-24(16-14-23)28(31)32/h13-16H,1-12,17-21H2,(H,29,30)
InChIKeyJEADQEIYBNJLCN-UHFFFAOYSA-N
XLogP5.65
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid
CID 174219760
N-hydroxy-8-[4-(4-nitrophenyl)piperazin-1-yl]-8-oxooctanamide
CID 10215842
4-(4-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 11516334
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 41277702
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid?
The IUPAC name of 2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid (CID 23171931) is 2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid.
What is the SMILES notation for 2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid?
The canonical SMILES for 2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid is C=C(CCCCCCCCCCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(=O)O.
What is the InChIKey of 2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid?
The InChIKey is JEADQEIYBNJLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-22(25(29)30)12-10-8-6-4-2-3-5-7-9-11-17-26-18-20-27(21-19-26)23-13-15-24(16-14-23)28(31)32/h13-16H,1-12,17-21H2,(H,29,30).
What are the key properties of 2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid?
2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid has a molecular weight of 445.60 g/mol, XLogP of 5.65, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid is sourced from PubChem (CID 23171931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).