N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride

C22H31ClN2O3 — CID 52997945

IUPACN-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride
SMILESCC(Cc1ccc2c(c1)OCO2)NCC(=O)NC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-14(4-15-2-3-19-20(8-15)27-13-26-19)23-12-21(25)24-22-9-16-5-17(10-22)7-18(6-16)11-22;/h2-3,8,14,16-18,23H,4-7,9-13H2,1H3,(H,24,25);1H
InChIKeyCBYQJHULFCKVOG-UHFFFAOYSA-N
MW406.95 g/mol
LogP3.44
Rot. Bonds6

About N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride

N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride (PubChem CID 52997945) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride
PubChem CID52997945
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC NameN-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride
SMILESCC(Cc1ccc2c(c1)OCO2)NCC(=O)NC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-14(4-15-2-3-19-20(8-15)27-13-26-19)23-12-21(25)24-22-9-16-5-17(10-22)7-18(6-16)11-22;/h2-3,8,14,16-18,23H,4-7,9-13H2,1H3,(H,24,25);1H
InChIKeyCBYQJHULFCKVOG-UHFFFAOYSA-N
XLogP3.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
N-(1-adamantyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 8531597
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide
CID 68837489
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828
N-(1-adamantyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9335484
N-(1-adamantyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 59802856
N-(1-adamantyl)-2-(benzhydrylamino)acetamide
CID 7971178
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]cyclobutanamine
CID 170759950

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride?
The IUPAC name of N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride (CID 52997945) is N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride.
What is the SMILES notation for N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride?
The canonical SMILES for N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride is CC(Cc1ccc2c(c1)OCO2)NCC(=O)NC12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride?
The InChIKey is CBYQJHULFCKVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3.ClH/c1-14(4-15-2-3-19-20(8-15)27-13-26-19)23-12-21(25)24-22-9-16-5-17(10-22)7-18(6-16)11-22;/h2-3,8,14,16-18,23H,4-7,9-13H2,1H3,(H,24,25);1H.
What are the key properties of N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride?
N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride has a molecular weight of 406.95 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetamide;hydrochloride is sourced from PubChem (CID 52997945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).