3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride

C18H28Cl2N4O3 — CID 154910813

IUPAC3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride
SMILESCOc1ccc(C(N)CC(=O)NCCn2cnc(C)c2C)cc1OC.Cl.Cl
InChIInChI=1S/C18H26N4O3.2ClH/c1-12-13(2)22(11-21-12)8-7-20-18(23)10-15(19)14-5-6-16(24-3)17(9-14)25-4;;/h5-6,9,11,15H,7-8,10,19H2,1-4H3,(H,20,23);2*1H
InChIKeyZOPPDKXSLQOSFX-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.57
Rot. Bonds8

About 3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride

3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride (PubChem CID 154910813) has the molecular formula C18H28Cl2N4O3 and a molecular weight of 419.35 g/mol. Its IUPAC name is 3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride
PubChem CID154910813
Molecular FormulaC18H28Cl2N4O3
Molecular Weight419.35 g/mol
Exact Mass418.15
IUPAC Name3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride
SMILESCOc1ccc(C(N)CC(=O)NCCn2cnc(C)c2C)cc1OC.Cl.Cl
InChIInChI=1S/C18H26N4O3.2ClH/c1-12-13(2)22(11-21-12)8-7-20-18(23)10-15(19)14-5-6-16(24-3)17(9-14)25-4;;/h5-6,9,11,15H,7-8,10,19H2,1-4H3,(H,20,23);2*1H
InChIKeyZOPPDKXSLQOSFX-UHFFFAOYSA-N
XLogP2.57
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-(4,5-dimethylimidazol-1-yl)ethanamine
CID 62351977
3-amino-3-(3,4-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 122566168
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
N-(5-amino-2-methoxyphenyl)-3-(4,5-dimethylimidazol-1-yl)propanamide
CID 62351959
3-amino-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 170875743
3-amino-3-(3,4-dimethoxyphenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)propanamide
CID 91832531
3-amino-3-(4-methoxy-3-methylphenyl)propanehydrazide
CID 116848729
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide;hydrochloride
CID 119948750
1-[[(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoyl]amino]cyclopentane-1-carboxylic acid
CID 126450530
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 97209272

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride?
The IUPAC name of 3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride (CID 154910813) is 3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride?
The canonical SMILES for 3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride is COc1ccc(C(N)CC(=O)NCCn2cnc(C)c2C)cc1OC.Cl.Cl.
What is the InChIKey of 3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride?
The InChIKey is ZOPPDKXSLQOSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3.2ClH/c1-12-13(2)22(11-21-12)8-7-20-18(23)10-15(19)14-5-6-16(24-3)17(9-14)25-4;;/h5-6,9,11,15H,7-8,10,19H2,1-4H3,(H,20,23);2*1H.
What are the key properties of 3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride?
3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride has a molecular weight of 419.35 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,4-dimethoxyphenyl)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 154910813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).