2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride

C21H35ClN2O3 — CID 120795659

IUPAC2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
SMILESCc1ccc(CNC(=O)C(N)C2CCOCC2)c(OCCCC(C)C)c1.Cl
InChIInChI=1S/C21H34N2O3.ClH/c1-15(2)5-4-10-26-19-13-16(3)6-7-18(19)14-23-21(24)20(22)17-8-11-25-12-9-17;/h6-7,13,15,17,20H,4-5,8-12,14,22H2,1-3H3,(H,23,24);1H
InChIKeyCWIYAATZLGJASS-UHFFFAOYSA-N
MW398.98 g/mol
LogP3.60
Rot. Bonds9

About 2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride

2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride (PubChem CID 120795659) has the molecular formula C21H35ClN2O3 and a molecular weight of 398.98 g/mol. Its IUPAC name is 2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
PubChem CID120795659
Molecular FormulaC21H35ClN2O3
Molecular Weight398.98 g/mol
Exact Mass398.23
IUPAC Name2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
SMILESCc1ccc(CNC(=O)C(N)C2CCOCC2)c(OCCCC(C)C)c1.Cl
InChIInChI=1S/C21H34N2O3.ClH/c1-15(2)5-4-10-26-19-13-16(3)6-7-18(19)14-23-21(24)20(22)17-8-11-25-12-9-17;/h6-7,13,15,17,20H,4-5,8-12,14,22H2,1-3H3,(H,23,24);1H
InChIKeyCWIYAATZLGJASS-UHFFFAOYSA-N
XLogP3.60
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.98
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-2-(oxan-4-yl)acetamide
CID 120795636
2-amino-N-[(4-methyl-2-phenoxyphenyl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120795647
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120795652
2-amino-N-[(4-methyl-2-phenoxyphenyl)methyl]-2-(oxan-4-yl)acetamide
CID 120795648
2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]acetamide;hydrochloride
CID 119339710
2-amino-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]-2-(oxan-4-yl)acetamide
CID 120801276
2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120792516
N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]piperidine-4-carboxamide
CID 119339713
2-amino-N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120799114
2-amino-2-(oxan-4-yl)-N-[(2-phenoxyphenyl)methyl]acetamide;hydrochloride
CID 120790435
2-amino-N-[(2,4-dichlorophenyl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120783069
(2S)-2-amino-N-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-4-methylpentanamide
CID 119811330

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride?
The IUPAC name of 2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride (CID 120795659) is 2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride?
The canonical SMILES for 2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride is Cc1ccc(CNC(=O)C(N)C2CCOCC2)c(OCCCC(C)C)c1.Cl.
What is the InChIKey of 2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride?
The InChIKey is CWIYAATZLGJASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3.ClH/c1-15(2)5-4-10-26-19-13-16(3)6-7-18(19)14-23-21(24)20(22)17-8-11-25-12-9-17;/h6-7,13,15,17,20H,4-5,8-12,14,22H2,1-3H3,(H,23,24);1H.
What are the key properties of 2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride?
2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride has a molecular weight of 398.98 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-methyl-2-(4-methylpentoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 120795659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).