2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid

C20H23N3O4 — CID 54409337

IUPAC2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)c1ccc(NN2CCCC2)cc1
InChIInChI=1S/C20H23N3O4/c1-14-12-17(27-13-19(24)25)8-9-18(14)21-20(26)15-4-6-16(7-5-15)22-23-10-2-3-11-23/h4-9,12,22H,2-3,10-11,13H2,1H3,(H,21,26)(H,24,25)
InChIKeyVSZJAYFPVNEDRY-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.13
Rot. Bonds7

About 2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid

2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid (PubChem CID 54409337) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid
PubChem CID54409337
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)c1ccc(NN2CCCC2)cc1
InChIInChI=1S/C20H23N3O4/c1-14-12-17(27-13-19(24)25)8-9-18(14)21-20(26)15-4-6-16(7-5-15)22-23-10-2-3-11-23/h4-9,12,22H,2-3,10-11,13H2,1H3,(H,21,26)(H,24,25)
InChIKeyVSZJAYFPVNEDRY-UHFFFAOYSA-N
XLogP3.13
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methyl-4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenoxy]acetic acid
CID 54175629
2-[4-(cyclobutanecarbonylamino)-3-methylphenoxy]acetic acid
CID 119231823
2-[4-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-3-methylphenoxy]acetic acid
CID 120524790
methyl 2-[4-[(4-bromobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916233
2-[3-methyl-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]phenoxy]acetic acid
CID 125120862
2-[4-[[2-(4-iodophenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 17342102
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[3-methyl-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]phenoxy]acetic acid
CID 119231693
2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-methylphenoxy]acetic acid
CID 119231370
4-bromo-N-(4-ethoxy-2-methylphenyl)benzamide
CID 47267913
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
2-[4-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-3-methylphenoxy]acetic acid
CID 119231593

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid (CID 54409337) is 2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)c1ccc(NN2CCCC2)cc1.
What is the InChIKey of 2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid?
The InChIKey is VSZJAYFPVNEDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14-12-17(27-13-19(24)25)8-9-18(14)21-20(26)15-4-6-16(7-5-15)22-23-10-2-3-11-23/h4-9,12,22H,2-3,10-11,13H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid?
2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid has a molecular weight of 369.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[[4-(pyrrolidin-1-ylamino)benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 54409337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).