(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride

C20H35ClN2O3 — CID 119722949

IUPAC(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCCCCCOc1ccc(C(C)NC(=O)[C@@H](N)C(C)(C)C)cc1OC.Cl
InChIInChI=1S/C20H34N2O3.ClH/c1-7-8-9-12-25-16-11-10-15(13-17(16)24-6)14(2)22-19(23)18(21)20(3,4)5;/h10-11,13-14,18H,7-9,12,21H2,1-6H3,(H,22,23);1H/t14?,18-;/m1./s1
InChIKeyRVNSCDBOEHFYRC-HYQBYDJKSA-N
MW386.96 g/mol
LogP4.24
Rot. Bonds9

About (2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119722949) has the molecular formula C20H35ClN2O3 and a molecular weight of 386.96 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119722949
Molecular FormulaC20H35ClN2O3
Molecular Weight386.96 g/mol
Exact Mass386.23
IUPAC Name(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCCCCCOc1ccc(C(C)NC(=O)[C@@H](N)C(C)(C)C)cc1OC.Cl
InChIInChI=1S/C20H34N2O3.ClH/c1-7-8-9-12-25-16-11-10-15(13-17(16)24-6)14(2)22-19(23)18(21)20(3,4)5;/h10-11,13-14,18H,7-9,12,21H2,1-6H3,(H,22,23);1H/t14?,18-;/m1./s1
InChIKeyRVNSCDBOEHFYRC-HYQBYDJKSA-N
XLogP4.24
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.96
LogP ≤ 54.24
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

(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 119722950
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
(2S)-2-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-3,3-dimethylbutanamide
CID 119732110
2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 119736427
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 55747253
2-amino-2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 16641918
1-(3-methoxy-4-nonoxyphenyl)ethanamine
CID 43129036
1-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119296520
2-[1-(3-methoxy-4-pentoxyphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974995
2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 119722954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride (CID 119722949) is (2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride is CCCCCOc1ccc(C(C)NC(=O)[C@@H](N)C(C)(C)C)cc1OC.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is RVNSCDBOEHFYRC-HYQBYDJKSA-N. The full InChI is InChI=1S/C20H34N2O3.ClH/c1-7-8-9-12-25-16-11-10-15(13-17(16)24-6)14(2)22-19(23)18(21)20(3,4)5;/h10-11,13-14,18H,7-9,12,21H2,1-6H3,(H,22,23);1H/t14?,18-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 386.96 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 (2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119722949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).