N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride

C22H29ClN2O3 — CID 119526888

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
SMILESC=CCOc1ccc(C(=O)NCC(N)c2ccc(C(C)C)cc2)cc1OC.Cl
InChIInChI=1S/C22H28N2O3.ClH/c1-5-12-27-20-11-10-18(13-21(20)26-4)22(25)24-14-19(23)17-8-6-16(7-9-17)15(2)3;/h5-11,13,15,19H,1,12,14,23H2,2-4H3,(H,24,25);1H
InChIKeyMGFHCSHGWULGHR-UHFFFAOYSA-N
MW404.94 g/mol
LogP4.24
Rot. Bonds9

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride (PubChem CID 119526888) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
PubChem CID119526888
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
SMILESC=CCOc1ccc(C(=O)NCC(N)c2ccc(C(C)C)cc2)cc1OC.Cl
InChIInChI=1S/C22H28N2O3.ClH/c1-5-12-27-20-11-10-18(13-21(20)26-4)22(25)24-14-19(23)17-8-6-16(7-9-17)15(2)3;/h5-11,13,15,19H,1,12,14,23H2,2-4H3,(H,24,25);1H
InChIKeyMGFHCSHGWULGHR-UHFFFAOYSA-N
XLogP4.24
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-methylpropyl)-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
CID 119998177
N-(3-amino-2-methylpropyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 119998178
3-methoxy-N-[2-(methylamino)ethyl]-4-prop-2-enoxybenzamide;hydrochloride
CID 119503473
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24550128
N-[1-(4-ethylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 46654068
3-methoxy-N-(1-methoxypropan-2-yl)-4-prop-2-enoxybenzamide
CID 18161158
N-[2-(diethylamino)-2-phenylethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 55527031
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-(2-oxoimidazolidin-1-yl)benzamide;hydrochloride
CID 119526784
3-methoxy-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-4-prop-2-enoxybenzamide
CID 27861011
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-(2-methoxyethoxy)benzamide
CID 119526277
3-methoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-prop-2-enoxybenzamide
CID 24624995
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-(2-oxoimidazolidin-1-yl)benzamide
CID 119526785

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride (CID 119526888) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride is C=CCOc1ccc(C(=O)NCC(N)c2ccc(C(C)C)cc2)cc1OC.Cl.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride?
The InChIKey is MGFHCSHGWULGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.ClH/c1-5-12-27-20-11-10-18(13-21(20)26-4)22(25)24-14-19(23)17-8-6-16(7-9-17)15(2)3;/h5-11,13,15,19H,1,12,14,23H2,2-4H3,(H,24,25);1H.
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride is sourced from PubChem (CID 119526888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).