4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid

C20H24N2O5 — CID 119181722

IUPAC4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESCCCCOc1ccc(C(C)NC(=O)c2ccnc(C(=O)O)c2)cc1OC
InChIInChI=1S/C20H24N2O5/c1-4-5-10-27-17-7-6-14(12-18(17)26-3)13(2)22-19(23)15-8-9-21-16(11-15)20(24)25/h6-9,11-13H,4-5,10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyJIPCTNQCHVDIMV-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.46
Rot. Bonds9

About 4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid

4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 119181722) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID119181722
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESCCCCOc1ccc(C(C)NC(=O)c2ccnc(C(=O)O)c2)cc1OC
InChIInChI=1S/C20H24N2O5/c1-4-5-10-27-17-7-6-14(12-18(17)26-3)13(2)22-19(23)15-8-9-21-16(11-15)20(24)25/h6-9,11-13H,4-5,10H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyJIPCTNQCHVDIMV-UHFFFAOYSA-N
XLogP3.46
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86995231
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 46448222
4-(1-phenylethylcarbamoyl)pyridine-2-carboxylic acid
CID 115730036
2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 119736427
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 119722954
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3,5-dimethylbenzamide
CID 55748439
4-butoxy-N-(1-hydroxypropan-2-yl)-3-methoxybenzamide
CID 78856853
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propan-1-amine
CID 43279483

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid (CID 119181722) is 4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid is CCCCOc1ccc(C(C)NC(=O)c2ccnc(C(=O)O)c2)cc1OC.
What is the InChIKey of 4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is JIPCTNQCHVDIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-4-5-10-27-17-7-6-14(12-18(17)26-3)13(2)22-19(23)15-8-9-21-16(11-15)20(24)25/h6-9,11-13H,4-5,10H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid?
4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119181722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).