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

C20H29N3O2 — CID 19429473

IUPAC[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C(C)(C)NCCCn2ccnc2)cc1
InChIInChI=1S/C20H29N3O2/c1-4-5-7-19(24)25-18-10-8-17(9-11-18)20(2,3)22-12-6-14-23-15-13-21-16-23/h8-11,13,15-16,22H,4-7,12,14H2,1-3H3
InChIKeyKFJVZKCUFOJTNU-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.89
Rot. Bonds10

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

[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate (PubChem CID 19429473) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate.

Molecular Properties

Compound Name[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate
PubChem CID19429473
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C(C)(C)NCCCn2ccnc2)cc1
InChIInChI=1S/C20H29N3O2/c1-4-5-7-19(24)25-18-10-8-17(9-11-18)20(2,3)22-12-6-14-23-15-13-21-16-23/h8-11,13,15-16,22H,4-7,12,14H2,1-3H3
InChIKeyKFJVZKCUFOJTNU-UHFFFAOYSA-N
XLogP3.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid
CID 67612775
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
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)propan-2-amine
CID 19429444
N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride
CID 18349638
N-(3-imidazol-1-ylpropyl)-2-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-amine
CID 18349622
1-[5-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-methoxyphenyl]pentan-1-ol
CID 18349648
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide
CID 18349702
N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 18349562
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
CID 154622048
4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide
CID 18349778

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate?
The IUPAC name of [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate (CID 19429473) is [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate.
What is the SMILES notation for [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate?
The canonical SMILES for [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate is CCCCC(=O)Oc1ccc(C(C)(C)NCCCn2ccnc2)cc1.
What is the InChIKey of [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate?
The InChIKey is KFJVZKCUFOJTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-4-5-7-19(24)25-18-10-8-17(9-11-18)20(2,3)22-12-6-14-23-15-13-21-16-23/h8-11,13,15-16,22H,4-7,12,14H2,1-3H3.
What are the key properties of [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate?
[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate has a molecular weight of 343.47 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate is sourced from PubChem (CID 19429473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).