2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride

C22H31ClN2O3 — CID 120588377

IUPAC2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride
SMILESCOc1cc(CNC(=O)C(C)(N)c2ccccc2)ccc1OCCC(C)C.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-16(2)12-13-27-19-11-10-17(14-20(19)26-4)15-24-21(25)22(3,23)18-8-6-5-7-9-18;/h5-11,14,16H,12-13,15,23H2,1-4H3,(H,24,25);1H
InChIKeyGEBNIBSBUJBMNA-UHFFFAOYSA-N
MW406.95 g/mol
LogP4.03
Rot. Bonds9

About 2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride

2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride (PubChem CID 120588377) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is 2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride
PubChem CID120588377
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride
SMILESCOc1cc(CNC(=O)C(C)(N)c2ccccc2)ccc1OCCC(C)C.Cl
InChIInChI=1S/C22H30N2O3.ClH/c1-16(2)12-13-27-19-11-10-17(14-20(19)26-4)15-24-21(25)22(3,23)18-8-6-5-7-9-18;/h5-11,14,16H,12-13,15,23H2,1-4H3,(H,24,25);1H
InChIKeyGEBNIBSBUJBMNA-UHFFFAOYSA-N
XLogP4.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-2-phenylpropanamide;hydrochloride
CID 120588375
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-2-phenylpropanamide
CID 120588376
2-amino-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-phenylpropanamide;hydrochloride
CID 120592099
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(2-methylphenyl)acetamide
CID 54776657
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 55713345
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
N-[2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylamino]-2-oxoethyl]-2-methylbenzamide
CID 55713571
3-(1,3-dioxoisoindol-2-yl)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propanamide
CID 55725283
2-cyclopentyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]acetamide
CID 54786541
2-amino-2-phenyl-N-[(4-propan-2-ylphenyl)methyl]propanamide;hydrochloride
CID 120588462
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52608395

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride?
The IUPAC name of 2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride (CID 120588377) is 2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride is COc1cc(CNC(=O)C(C)(N)c2ccccc2)ccc1OCCC(C)C.Cl.
What is the InChIKey of 2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride?
The InChIKey is GEBNIBSBUJBMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3.ClH/c1-16(2)12-13-27-19-11-10-17(14-20(19)26-4)15-24-21(25)22(3,23)18-8-6-5-7-9-18;/h5-11,14,16H,12-13,15,23H2,1-4H3,(H,24,25);1H.
What are the key properties of 2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride?
2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride has a molecular weight of 406.95 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylpropanamide;hydrochloride is sourced from PubChem (CID 120588377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).