3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid

C22H29N3O3 — CID 129252591

IUPAC3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(NCC2CCNC2)c1Oc1ccccc1
InChIInChI=1S/C22H29N3O3/c1-2-3-10-24-19-12-17(22(26)27)13-20(25-15-16-9-11-23-14-16)21(19)28-18-7-5-4-6-8-18/h4-8,12-13,16,23-25H,2-3,9-11,14-15H2,1H3,(H,26,27)
InChIKeyJHPUPEGQWKEMNR-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.41
Rot. Bonds10

About 3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid

3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid (PubChem CID 129252591) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid
PubChem CID129252591
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(NCC2CCNC2)c1Oc1ccccc1
InChIInChI=1S/C22H29N3O3/c1-2-3-10-24-19-12-17(22(26)27)13-20(25-15-16-9-11-23-14-16)21(19)28-18-7-5-4-6-8-18/h4-8,12-13,16,23-25H,2-3,9-11,14-15H2,1H3,(H,26,27)
InChIKeyJHPUPEGQWKEMNR-UHFFFAOYSA-N
XLogP4.41
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid
CID 87450152
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
CID 171513009
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033467
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
CID 164702891
CID 164702891
3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxybenzoic acid;bis(1-[3-aminoperoxysulfanyl-5-(butylamino)-4-phenoxyphenyl]ethanone);dihydrate
CID 158443023
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
[4-amino-3-[[(3S)-pyrrolidin-3-yl]methylamino]phenyl]-phenylmethanone
CID 66552957
1-(butylamino)-5-ethanethioyl-2-phenoxy-3-(sulfinoamino)benzene
CID 58033476
3-(cyclopentylamino)-5-(dibutylamino)-4-phenoxybenzoic acid
CID 58033671

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid?
The IUPAC name of 3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid (CID 129252591) is 3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid is CCCCNc1cc(C(=O)O)cc(NCC2CCNC2)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid?
The InChIKey is JHPUPEGQWKEMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-3-10-24-19-12-17(22(26)27)13-20(25-15-16-9-11-23-14-16)21(19)28-18-7-5-4-6-8-18/h4-8,12-13,16,23-25H,2-3,9-11,14-15H2,1H3,(H,26,27).
What are the key properties of 3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid?
3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid has a molecular weight of 383.49 g/mol, XLogP of 4.41, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-phenoxy-5-(pyrrolidin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 129252591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).