6-(N-formyl-3,4-dimethylanilino)hexanoic acid

C15H21NO3 — CID 20848198

IUPAC6-(N-formyl-3,4-dimethylanilino)hexanoic acid
SMILESCc1ccc(N(C=O)CCCCCC(=O)O)cc1C
InChIInChI=1S/C15H21NO3/c1-12-7-8-14(10-13(12)2)16(11-17)9-5-3-4-6-15(18)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyGUAODQYILWKSSO-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.91
Rot. Bonds8

About 6-(N-formyl-3,4-dimethylanilino)hexanoic acid

6-(N-formyl-3,4-dimethylanilino)hexanoic acid (PubChem CID 20848198) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-(N-formyl-3,4-dimethylanilino)hexanoic acid.

Molecular Properties

Compound Name6-(N-formyl-3,4-dimethylanilino)hexanoic acid
PubChem CID20848198
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name6-(N-formyl-3,4-dimethylanilino)hexanoic acid
SMILESCc1ccc(N(C=O)CCCCCC(=O)O)cc1C
InChIInChI=1S/C15H21NO3/c1-12-7-8-14(10-13(12)2)16(11-17)9-5-3-4-6-15(18)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyGUAODQYILWKSSO-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(N-formyl-4-propan-2-ylanilino)propanoic acid
CID 20848643
[4-[formyl-[14-(N-formyl-4-phosphonoanilino)tetradecyl]amino]phenyl]phosphonic acid
CID 22908863
cobalt;octanoic acid;1,2-xylene
CID 175075701
dodecanedioic acid;1,4-xylene
CID 66586315
4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
CID 20848146
2-(N-(3-ethoxy-3-oxopropyl)-3,4-dimethylanilino)acetic acid
CID 23053111
decanedioic acid;1,2-xylene;1,3-xylene
CID 175017838
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid
CID 115122612
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
4-(N-ethyl-4-formylanilino)butanoic acid
CID 22561269

Frequently Asked Questions

What is the IUPAC name of 6-(N-formyl-3,4-dimethylanilino)hexanoic acid?
The IUPAC name of 6-(N-formyl-3,4-dimethylanilino)hexanoic acid (CID 20848198) is 6-(N-formyl-3,4-dimethylanilino)hexanoic acid.
What is the SMILES notation for 6-(N-formyl-3,4-dimethylanilino)hexanoic acid?
The canonical SMILES for 6-(N-formyl-3,4-dimethylanilino)hexanoic acid is Cc1ccc(N(C=O)CCCCCC(=O)O)cc1C.
What is the InChIKey of 6-(N-formyl-3,4-dimethylanilino)hexanoic acid?
The InChIKey is GUAODQYILWKSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12-7-8-14(10-13(12)2)16(11-17)9-5-3-4-6-15(18)19/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 6-(N-formyl-3,4-dimethylanilino)hexanoic acid?
6-(N-formyl-3,4-dimethylanilino)hexanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-formyl-3,4-dimethylanilino)hexanoic acid is sourced from PubChem (CID 20848198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).