N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride

C18H21ClN2O4 — CID 119618694

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
SMILESCC(C)c1ccc(OCC(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl
InChIInChI=1S/C18H20N2O4.ClH/c1-11(2)12-3-5-13(6-4-12)22-9-18(21)20-15-8-17-16(7-14(15)19)23-10-24-17;/h3-8,11H,9-10,19H2,1-2H3,(H,20,21);1H
InChIKeyKKEMHGMFXNWROB-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.56
Rot. Bonds5

About N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride (PubChem CID 119618694) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
PubChem CID119618694
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
SMILESCC(C)c1ccc(OCC(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl
InChIInChI=1S/C18H20N2O4.ClH/c1-11(2)12-3-5-13(6-4-12)22-9-18(21)20-15-8-17-16(7-14(15)19)23-10-24-17;/h3-8,11H,9-10,19H2,1-2H3,(H,20,21);1H
InChIKeyKKEMHGMFXNWROB-UHFFFAOYSA-N
XLogP3.56
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-propan-2-ylphenyl)propanamide;hydrochloride
CID 119619033
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119618654
N-(6-amino-1,3-benzodioxol-5-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119618257
N-(6-amino-1,3-benzodioxol-5-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide;hydrochloride
CID 119618575
N-(4-amino-2,5-dichlorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 50881877
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119618979
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
N-(6-amino-1,3-benzodioxol-5-yl)-4-[4-(2-methoxyethyl)phenoxy]butanamide;hydrochloride
CID 119618195
2-(1,3-benzodioxol-5-yloxy)-N-[(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 165341655
3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride
CID 119618839
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 55467681
N-(2-amino-4,6-dimethylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 56773293

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride (CID 119618694) is N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride is CC(C)c1ccc(OCC(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride?
The InChIKey is KKEMHGMFXNWROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4.ClH/c1-11(2)12-3-5-13(6-4-12)22-9-18(21)20-15-8-17-16(7-14(15)19)23-10-24-17;/h3-8,11H,9-10,19H2,1-2H3,(H,20,21);1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride is sourced from PubChem (CID 119618694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).