propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate

C20H29N3O2 — CID 57219853

IUPACpropyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate
SMILESCCCOC(=O)Cc1ccc(C(C)CNC(CC)n2ccnc2)cc1
InChIInChI=1S/C20H29N3O2/c1-4-12-25-20(24)13-17-6-8-18(9-7-17)16(3)14-22-19(5-2)23-11-10-21-15-23/h6-11,15-16,19,22H,4-5,12-14H2,1-3H3
InChIKeyCZMHWYHCLOLTND-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.68
Rot. Bonds10

About propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate

propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate (PubChem CID 57219853) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate.

Molecular Properties

Compound Namepropyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate
PubChem CID57219853
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Namepropyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate
SMILESCCCOC(=O)Cc1ccc(C(C)CNC(CC)n2ccnc2)cc1
InChIInChI=1S/C20H29N3O2/c1-4-12-25-20(24)13-17-6-8-18(9-7-17)16(3)14-22-19(5-2)23-11-10-21-15-23/h6-11,15-16,19,22H,4-5,12-14H2,1-3H3
InChIKeyCZMHWYHCLOLTND-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 2-[4-[2-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate
CID 19429531
N-hexyl-2-[4-[1-[(1-hydroxy-3-imidazol-1-ylpropyl)amino]propan-2-yl]phenyl]acetamide
CID 67650465
2-[4-(4-imidazol-1-ylhexan-2-yl)phenoxy]ethanol
CID 58586517
propyl 2-(4-butylphenyl)acetate
CID 112724824
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705633
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
methyl 2-[4-[(1S)-1-propoxyethyl]phenyl]acetate
CID 124500474
propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate
CID 54557825
propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate
CID 158512337
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850

Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate?
The IUPAC name of propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate (CID 57219853) is propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate.
What is the SMILES notation for propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate?
The canonical SMILES for propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate is CCCOC(=O)Cc1ccc(C(C)CNC(CC)n2ccnc2)cc1.
What is the InChIKey of propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate?
The InChIKey is CZMHWYHCLOLTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-4-12-25-20(24)13-17-6-8-18(9-7-17)16(3)14-22-19(5-2)23-11-10-21-15-23/h6-11,15-16,19,22H,4-5,12-14H2,1-3H3.
What are the key properties of propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate?
propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate has a molecular weight of 343.47 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-[1-(1-imidazol-1-ylpropylamino)propan-2-yl]phenyl]acetate is sourced from PubChem (CID 57219853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).