3-(3,5-dimethoxyanilino)-5-iminopentanoic acid

C13H18N2O4 — CID 174685296

IUPAC3-(3,5-dimethoxyanilino)-5-iminopentanoic acid
SMILES[H]/N=C/CC(CC(=O)O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H18N2O4/c1-18-11-5-10(6-12(8-11)19-2)15-9(3-4-14)7-13(16)17/h4-6,8-9,14-15H,3,7H2,1-2H3,(H,16,17)/b14-4+
InChIKeyCRRSPQDQEHMCJO-LNKIKWGQSA-N
MW266.30 g/mol
LogP2.00
Rot. Bonds8

About 3-(3,5-dimethoxyanilino)-5-iminopentanoic acid

3-(3,5-dimethoxyanilino)-5-iminopentanoic acid (PubChem CID 174685296) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)-5-iminopentanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)-5-iminopentanoic acid
PubChem CID174685296
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(3,5-dimethoxyanilino)-5-iminopentanoic acid
SMILES[H]/N=C/CC(CC(=O)O)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H18N2O4/c1-18-11-5-10(6-12(8-11)19-2)15-9(3-4-14)7-13(16)17/h4-6,8-9,14-15H,3,7H2,1-2H3,(H,16,17)/b14-4+
InChIKeyCRRSPQDQEHMCJO-LNKIKWGQSA-N
XLogP2.00
TPSA91.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
(2S)-2-(3,5-dimethoxyanilino)propanoic acid
CID 54357232
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
N-(2,6-dimethylheptan-4-yl)-3,5-dimethoxyaniline
CID 28531809
methyl N-[(3S)-3-(3,5-dimethoxyanilino)butanoyl]carbamate
CID 102204758
4-(4-methoxy-2,6-dimethylphenyl)-3-(methylamino)butanoic acid
CID 82350962
(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
CID 63650220
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
3-[(3-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861250

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)-5-iminopentanoic acid?
The IUPAC name of 3-(3,5-dimethoxyanilino)-5-iminopentanoic acid (CID 174685296) is 3-(3,5-dimethoxyanilino)-5-iminopentanoic acid.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)-5-iminopentanoic acid?
The canonical SMILES for 3-(3,5-dimethoxyanilino)-5-iminopentanoic acid is [H]/N=C/CC(CC(=O)O)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyanilino)-5-iminopentanoic acid?
The InChIKey is CRRSPQDQEHMCJO-LNKIKWGQSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-11-5-10(6-12(8-11)19-2)15-9(3-4-14)7-13(16)17/h4-6,8-9,14-15H,3,7H2,1-2H3,(H,16,17)/b14-4+.
What are the key properties of 3-(3,5-dimethoxyanilino)-5-iminopentanoic acid?
3-(3,5-dimethoxyanilino)-5-iminopentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)-5-iminopentanoic acid is sourced from PubChem (CID 174685296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).