4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid

C17H16Cl2N4O2 — CID 70532179

IUPAC4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cc(Cl)c(NC3=NCCN3)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N4O2/c18-13-7-12(8-14(19)15(13)23-17-20-5-6-21-17)22-9-10-1-3-11(4-2-10)16(24)25/h1-4,7-8,22H,5-6,9H2,(H,24,25)(H2,20,21,23)
InChIKeyWKZKJSRCINRNCB-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.67
Rot. Bonds5

About 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid

4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid (PubChem CID 70532179) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid
PubChem CID70532179
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cc(Cl)c(NC3=NCCN3)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N4O2/c18-13-7-12(8-14(19)15(13)23-17-20-5-6-21-17)22-9-10-1-3-11(4-2-10)16(24)25/h1-4,7-8,22H,5-6,9H2,(H,24,25)(H2,20,21,23)
InChIKeyWKZKJSRCINRNCB-UHFFFAOYSA-N
XLogP3.67
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid with MolForge

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Related Compounds

3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoic acid;dihydrate
CID 139056648
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid
CID 146265325
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine
CID 138491779
4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;bis(2,2,3,3,4,4,4-heptafluorobutanoic acid)
CID 155256122
3-bromo-5-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)benzamide
CID 174258723
1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea
CID 88707399
1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-methyl-3-sulfanylurea;hydrochloride
CID 88707398
N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 22246071
N-benzyl-4,5-dihydro-1H-imidazol-2-amine;hydroiodide
CID 126766928
2-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzamide
CID 122189110

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid (CID 70532179) is 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid is O=C(O)c1ccc(CNc2cc(Cl)c(NC3=NCCN3)c(Cl)c2)cc1.
What is the InChIKey of 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid?
The InChIKey is WKZKJSRCINRNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2/c18-13-7-12(8-14(19)15(13)23-17-20-5-6-21-17)22-9-10-1-3-11(4-2-10)16(24)25/h1-4,7-8,22H,5-6,9H2,(H,24,25)(H2,20,21,23).
What are the key properties of 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid?
4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid has a molecular weight of 379.25 g/mol, XLogP of 3.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)anilino]methyl]benzoic acid is sourced from PubChem (CID 70532179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).