2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide

C23H36N4O2 — CID 18349702

IUPAC2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide
SMILESCCCCCc1cc(C(C)(C)NCCCn2ccnc2)ccc1OCC(=O)NC
InChIInChI=1S/C23H36N4O2/c1-5-6-7-9-19-16-20(10-11-21(19)29-17-22(28)24-4)23(2,3)26-12-8-14-27-15-13-25-18-27/h10-11,13,15-16,18,26H,5-9,12,14,17H2,1-4H3,(H,24,28)
InChIKeyAERXIYORLIHRGF-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.66
Rot. Bonds13

About 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide

2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide (PubChem CID 18349702) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide
PubChem CID18349702
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide
SMILESCCCCCc1cc(C(C)(C)NCCCn2ccnc2)ccc1OCC(=O)NC
InChIInChI=1S/C23H36N4O2/c1-5-6-7-9-19-16-20(10-11-21(19)29-17-22(28)24-4)23(2,3)26-12-8-14-27-15-13-25-18-27/h10-11,13,15-16,18,26H,5-9,12,14,17H2,1-4H3,(H,24,28)
InChIKeyAERXIYORLIHRGF-UHFFFAOYSA-N
XLogP3.66
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-methoxyphenyl]pentan-1-ol
CID 18349648
[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate
CID 19429473
(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide
CID 18349565
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid
CID 67612775
4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide
CID 18349778
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)propan-2-amine
CID 19429444
4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide
CID 18349761
2-(2-aminophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide
CID 28993548
N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride
CID 18349638
N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 18349562
N-(3-imidazol-1-ylpropyl)-6-methyltridecan-6-amine
CID 146436404
N-(3-imidazol-1-ylpropyl)-2-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-amine
CID 18349622

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide (CID 18349702) is 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide is CCCCCc1cc(C(C)(C)NCCCn2ccnc2)ccc1OCC(=O)NC.
What is the InChIKey of 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide?
The InChIKey is AERXIYORLIHRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-5-6-7-9-19-16-20(10-11-21(19)29-17-22(28)24-4)23(2,3)26-12-8-14-27-15-13-25-18-27/h10-11,13,15-16,18,26H,5-9,12,14,17H2,1-4H3,(H,24,28).
What are the key properties of 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide?
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide has a molecular weight of 400.57 g/mol, XLogP of 3.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide is sourced from PubChem (CID 18349702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).