(Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid

C16H18N2O2 — CID 103258778

IUPAC(Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCCc1cccc2cccnc12
InChIInChI=1S/C16H18N2O2/c1-12(10-15(19)20)11-17-9-7-14-5-2-4-13-6-3-8-18-16(13)14/h2-6,8,10,17H,7,9,11H2,1H3,(H,19,20)/b12-10-
InChIKeyHWTQFEFZQWZVKV-BENRWUELSA-N
MW270.33 g/mol
LogP2.40
Rot. Bonds6

About (Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid

(Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid (PubChem CID 103258778) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid
PubChem CID103258778
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNCCc1cccc2cccnc12
InChIInChI=1S/C16H18N2O2/c1-12(10-15(19)20)11-17-9-7-14-5-2-4-13-6-3-8-18-16(13)14/h2-6,8,10,17H,7,9,11H2,1H3,(H,19,20)/b12-10-
InChIKeyHWTQFEFZQWZVKV-BENRWUELSA-N
XLogP2.40
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-methyl-2-(2-quinolin-8-ylethylamino)acetamide
CID 81427020
2,2-dimethyl-3-(2-quinolin-8-ylethylamino)propanoic acid
CID 81426656
(Z)-2-ethyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid
CID 103258780
(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103233396
(E)-N-(2-quinolin-8-ylethyl)but-2-enamide
CID 112723855
1-(2-quinolin-8-ylethylamino)propan-2-ol
CID 81428765
methyl N-(2-quinolin-8-ylethyl)carbamate
CID 115577084
N-methyl-2-quinolin-8-ylethanamine
CID 62549686
2-[(2-quinolin-8-ylethylamino)methyl]phenol
CID 78916472
(2R)-2-amino-N-(2-quinolin-8-ylethyl)propanamide
CID 78983595
2-(quinolin-8-ylmethylamino)acetic acid
CID 43135065
2-[2-oxo-2-(2-quinolin-8-ylethylamino)ethoxy]-N-(2-quinolin-8-ylethyl)acetamide
CID 78847250

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid (CID 103258778) is (Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid is C/C(=C/C(=O)O)CNCCc1cccc2cccnc12.
What is the InChIKey of (Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid?
The InChIKey is HWTQFEFZQWZVKV-BENRWUELSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12(10-15(19)20)11-17-9-7-14-5-2-4-13-6-3-8-18-16(13)14/h2-6,8,10,17H,7,9,11H2,1H3,(H,19,20)/b12-10-.
What are the key properties of (Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid?
(Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(2-quinolin-8-ylethylamino)but-2-enoic acid is sourced from PubChem (CID 103258778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).