2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid

C29H42N2O4 — CID 51001704

IUPAC2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C29H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-35-26-21-16-15-20-25(26)31-28(32)27-24(29(33)34)19-18-22-30-27/h15-16,18-22H,2-14,17,23H2,1H3,(H,31,32)(H,33,34)
InChIKeyRUAPFUBBDJAYTR-UHFFFAOYSA-N
MW482.67 g/mol
LogP7.89
Rot. Bonds19

About 2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid

2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 51001704) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID51001704
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C29H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-35-26-21-16-15-20-25(26)31-28(32)27-24(29(33)34)19-18-22-30-27/h15-16,18-22H,2-14,17,23H2,1H3,(H,31,32)(H,33,34)
InChIKeyRUAPFUBBDJAYTR-UHFFFAOYSA-N
XLogP7.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001702
2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001703
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458
2-(pentylcarbamoyl)pyridine-3-carboxylic acid
CID 63614748
2-[(2-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270686
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
N-(2-ethoxyphenyl)-3-hydroxypyridine-2-carboxamide
CID 54860891
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-[[2-(methylaminomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63615270
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid (CID 51001704) is 2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid is CCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ncccc1C(=O)O.
What is the InChIKey of 2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is RUAPFUBBDJAYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-35-26-21-16-15-20-25(26)31-28(32)27-24(29(33)34)19-18-22-30-27/h15-16,18-22H,2-14,17,23H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 482.67 g/mol, XLogP of 7.89, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 51001704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).