5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride

C22H29ClN2O3 — CID 120625639

IUPAC5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride
SMILESCCOc1ccc(C2(CNC(=O)c3cc(N)ccc3C)CCOCC2)cc1.Cl
InChIInChI=1S/C22H28N2O3.ClH/c1-3-27-19-8-5-17(6-9-19)22(10-12-26-13-11-22)15-24-21(25)20-14-18(23)7-4-16(20)2;/h4-9,14H,3,10-13,15,23H2,1-2H3,(H,24,25);1H
InChIKeySHSNGQLPQCRMIU-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.88
Rot. Bonds6

About 5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride

5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride (PubChem CID 120625639) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride
PubChem CID120625639
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride
SMILESCCOc1ccc(C2(CNC(=O)c3cc(N)ccc3C)CCOCC2)cc1.Cl
InChIInChI=1S/C22H28N2O3.ClH/c1-3-27-19-8-5-17(6-9-19)22(10-12-26-13-11-22)15-24-21(25)20-14-18(23)7-4-16(20)2;/h4-9,14H,3,10-13,15,23H2,1-2H3,(H,24,25);1H
InChIKeySHSNGQLPQCRMIU-UHFFFAOYSA-N
XLogP3.88
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 120625700
5-amino-2-methyl-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 120623335
5-[[4-(4-ethoxyphenyl)oxan-4-yl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685263
2-(cyclopropylmethylamino)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119749575
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 60573346
2-ethoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448887
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide
CID 119749600
3-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119749561
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 139011300
(2R,6R)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 97333276
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]piperidine-3-carboxamide;hydrochloride
CID 119303754
3-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-phenylpropanamide
CID 119950588

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride?
The IUPAC name of 5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride (CID 120625639) is 5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride.
What is the SMILES notation for 5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride?
The canonical SMILES for 5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride is CCOc1ccc(C2(CNC(=O)c3cc(N)ccc3C)CCOCC2)cc1.Cl.
What is the InChIKey of 5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride?
The InChIKey is SHSNGQLPQCRMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.ClH/c1-3-27-19-8-5-17(6-9-19)22(10-12-26-13-11-22)15-24-21(25)20-14-18(23)7-4-16(20)2;/h4-9,14H,3,10-13,15,23H2,1-2H3,(H,24,25);1H.
What are the key properties of 5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride?
5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 120625639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).