4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid

C21H23N3O2 — CID 145055539

IUPAC4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(NCNC3=CCCC=C3)c2)cc1
InChIInChI=1S/C21H23N3O2/c25-21(26)17-11-9-16(10-12-17)14-22-19-7-4-8-20(13-19)24-15-23-18-5-2-1-3-6-18/h2,4-13,22-24H,1,3,14-15H2,(H,25,26)
InChIKeyBBGWVYWTSXUEKE-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.19
Rot. Bonds8

About 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid

4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid (PubChem CID 145055539) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid
PubChem CID145055539
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(NCNC3=CCCC=C3)c2)cc1
InChIInChI=1S/C21H23N3O2/c25-21(26)17-11-9-16(10-12-17)14-22-19-7-4-8-20(13-19)24-15-23-18-5-2-1-3-6-18/h2,4-13,22-24H,1,3,14-15H2,(H,25,26)
InChIKeyBBGWVYWTSXUEKE-UHFFFAOYSA-N
XLogP4.19
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid with MolForge

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Related Compounds

4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
CID 122029517
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
4-[(3-methylanilino)methyl]benzamide
CID 28564307
4-[4-(benzylamino)phenyl]sulfonylbenzoic acid
CID 21178236
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid
CID 122032731
4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid (CID 145055539) is 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid is O=C(O)c1ccc(CNc2cccc(NCNC3=CCCC=C3)c2)cc1.
What is the InChIKey of 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid?
The InChIKey is BBGWVYWTSXUEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-21(26)17-11-9-16(10-12-17)14-22-19-7-4-8-20(13-19)24-15-23-18-5-2-1-3-6-18/h2,4-13,22-24H,1,3,14-15H2,(H,25,26).
What are the key properties of 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid?
4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.19, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(cyclohexa-1,5-dien-1-ylamino)methylamino]anilino]methyl]benzoic acid is sourced from PubChem (CID 145055539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).