2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid

C14H16ClN3O2 — CID 61492761

IUPAC2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid
SMILESO=C(O)CN(CCCn1ccnc1)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c15-12-3-1-4-13(9-12)18(10-14(19)20)7-2-6-17-8-5-16-11-17/h1,3-5,8-9,11H,2,6-7,10H2,(H,19,20)
InChIKeyKOEUROWSHSVUBO-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.52
Rot. Bonds7

About 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid

2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid (PubChem CID 61492761) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid
PubChem CID61492761
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid
SMILESO=C(O)CN(CCCn1ccnc1)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c15-12-3-1-4-13(9-12)18(10-14(19)20)7-2-6-17-8-5-16-11-17/h1,3-5,8-9,11H,2,6-7,10H2,(H,19,20)
InChIKeyKOEUROWSHSVUBO-UHFFFAOYSA-N
XLogP2.52
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879
2-[N-(2-imidazol-1-ylethyl)-4-methylanilino]acetic acid
CID 54925615
2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid
CID 104648423
N'-(3-imidazol-1-ylpropyl)-N'-(3-methylphenyl)propane-1,3-diamine
CID 61494615
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-imidazol-1-yl-N-methylpropan-1-amine
CID 97020997
2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid
CID 64771145
3-(3-chlorophenyl)-N-(2-imidazol-1-ylethyl)-N-methyl-3-phenylpropanamide
CID 72842125
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-[3-imidazol-1-ylpropyl(2-methylpropyl)amino]acetic acid
CID 63065726
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid
CID 60830430
4-chloro-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 61229321

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid (CID 61492761) is 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid is O=C(O)CN(CCCn1ccnc1)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid?
The InChIKey is KOEUROWSHSVUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c15-12-3-1-4-13(9-12)18(10-14(19)20)7-2-6-17-8-5-16-11-17/h1,3-5,8-9,11H,2,6-7,10H2,(H,19,20).
What are the key properties of 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid?
2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid has a molecular weight of 293.75 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid is sourced from PubChem (CID 61492761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).