8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid

C21H23N3O4 — CID 54093561

IUPAC8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid
SMILESCCCCCCN(C)C(=O)c1cnc2c(ccc3c(=O)c(C(=O)O)c[nH]c32)c1
InChIInChI=1S/C21H23N3O4/c1-3-4-5-6-9-24(2)20(26)14-10-13-7-8-15-18(17(13)22-11-14)23-12-16(19(15)25)21(27)28/h7-8,10-12H,3-6,9H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyMVNSMHLAPIUBKG-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.43
Rot. Bonds7

About 8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid

8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid (PubChem CID 54093561) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid.

Molecular Properties

Compound Name8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid
PubChem CID54093561
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid
SMILESCCCCCCN(C)C(=O)c1cnc2c(ccc3c(=O)c(C(=O)O)c[nH]c32)c1
InChIInChI=1S/C21H23N3O4/c1-3-4-5-6-9-24(2)20(26)14-10-13-7-8-15-18(17(13)22-11-14)23-12-16(19(15)25)21(27)28/h7-8,10-12H,3-6,9H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyMVNSMHLAPIUBKG-UHFFFAOYSA-N
XLogP3.43
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-butyl-7,8-difluoro-N-methylquinoline-3-carboxamide
CID 110490062
6-[methyl(pentyl)carbamoyl]pyridine-3-carboxylic acid
CID 43452990
5-[butyl(methyl)carbamoyl]pyridine-2-carboxylic acid
CID 43414824
N-butyl-6-fluoro-N-methyl-1H-indole-3-carboxamide
CID 113206223
6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
N-butyl-N-methyl-1H-indole-5-carboxamide
CID 63717689
6-butoxy-4-oxo-1H-1,5-naphthyridine-3-carboxylic acid
CID 604825
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
N-hexyl-4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]-N-methylbenzamide
CID 139976389
N-butyl-N,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 110855743
4-amino-N,6-dimethyl-N-pentylpyridine-3-carboxamide
CID 81236445
2-[hexyl(methyl)amino]-4-methylpyrimidine-5-carboxylic acid
CID 91210438

Frequently Asked Questions

What is the IUPAC name of 8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid?
The IUPAC name of 8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid (CID 54093561) is 8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid.
What is the SMILES notation for 8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid?
The canonical SMILES for 8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid is CCCCCCN(C)C(=O)c1cnc2c(ccc3c(=O)c(C(=O)O)c[nH]c32)c1.
What is the InChIKey of 8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid?
The InChIKey is MVNSMHLAPIUBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-4-5-6-9-24(2)20(26)14-10-13-7-8-15-18(17(13)22-11-14)23-12-16(19(15)25)21(27)28/h7-8,10-12H,3-6,9H2,1-2H3,(H,23,25)(H,27,28).
What are the key properties of 8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid?
8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hexyl(methyl)carbamoyl]-4-oxo-1H-1,10-phenanthroline-3-carboxylic acid is sourced from PubChem (CID 54093561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).