2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid

C20H29N3O2 — CID 67612775

IUPAC2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(C(C)(C)NCCCn2ccnc2)cc1
InChIInChI=1S/C20H29N3O2/c1-4-6-18(19(24)25)16-7-9-17(10-8-16)20(2,3)22-11-5-13-23-14-12-21-15-23/h7-10,12,14-15,18,22H,4-6,11,13H2,1-3H3,(H,24,25)
InChIKeyNXJSUEXSLDFUKP-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.77
Rot. Bonds10

About 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid

2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid (PubChem CID 67612775) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid
PubChem CID67612775
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid
SMILESCCCC(C(=O)O)c1ccc(C(C)(C)NCCCn2ccnc2)cc1
InChIInChI=1S/C20H29N3O2/c1-4-6-18(19(24)25)16-7-9-17(10-8-16)20(2,3)22-11-5-13-23-14-12-21-15-23/h7-10,12,14-15,18,22H,4-6,11,13H2,1-3H3,(H,24,25)
InChIKeyNXJSUEXSLDFUKP-UHFFFAOYSA-N
XLogP3.77
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)propan-2-amine
CID 19429444
[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate
CID 19429473
4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide
CID 18349761
(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide
CID 18349565
1-[5-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-methoxyphenyl]pentan-1-ol
CID 18349648
N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride
CID 18349638
N-(3-imidazol-1-ylpropyl)-2,2-diphenylpropanamide
CID 2947951
N-(3-imidazol-1-ylpropyl)-2-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-amine
CID 18349622
1-(4-tert-butylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylpropan-2-amine
CID 18349544
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide
CID 18349702
4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide
CID 18349778
2-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 65222765

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid?
The IUPAC name of 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid (CID 67612775) is 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid.
What is the SMILES notation for 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid?
The canonical SMILES for 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid is CCCC(C(=O)O)c1ccc(C(C)(C)NCCCn2ccnc2)cc1.
What is the InChIKey of 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid?
The InChIKey is NXJSUEXSLDFUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-4-6-18(19(24)25)16-7-9-17(10-8-16)20(2,3)22-11-5-13-23-14-12-21-15-23/h7-10,12,14-15,18,22H,4-6,11,13H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid?
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid has a molecular weight of 343.47 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid is sourced from PubChem (CID 67612775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).