(2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride

C17H29ClN2O3 — CID 119266014

IUPAC(2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride
SMILESCCCOc1ccc(NC(=O)[C@@H](N)C(C)C)cc1OCCC.Cl
InChIInChI=1S/C17H28N2O3.ClH/c1-5-9-21-14-8-7-13(11-15(14)22-10-6-2)19-17(20)16(18)12(3)4;/h7-8,11-12,16H,5-6,9-10,18H2,1-4H3,(H,19,20);1H/t16-;/m0./s1
InChIKeyIWOXJJYTYDMSFZ-NTISSMGPSA-N
MW344.88 g/mol
LogP3.61
Rot. Bonds9

About (2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride (PubChem CID 119266014) has the molecular formula C17H29ClN2O3 and a molecular weight of 344.88 g/mol. Its IUPAC name is (2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride
PubChem CID119266014
Molecular FormulaC17H29ClN2O3
Molecular Weight344.88 g/mol
Exact Mass344.19
IUPAC Name(2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride
SMILESCCCOc1ccc(NC(=O)[C@@H](N)C(C)C)cc1OCCC.Cl
InChIInChI=1S/C17H28N2O3.ClH/c1-5-9-21-14-8-7-13(11-15(14)22-10-6-2)19-17(20)16(18)12(3)4;/h7-8,11-12,16H,5-6,9-10,18H2,1-4H3,(H,19,20);1H/t16-;/m0./s1
InChIKeyIWOXJJYTYDMSFZ-NTISSMGPSA-N
XLogP3.61
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119286185
2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3-methylbutanamide
CID 43696167
4-amino-N-(3,4-dipropoxyphenyl)pentanamide
CID 120558926
2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 54862511
(2S)-2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 61179599
(2S)-2-amino-N-(4-ethoxy-3-fluorophenyl)-3-methylbutanamide
CID 113264021
2-amino-N-(3,4-dipropoxyphenyl)-2-methylpropanamide;hydrochloride
CID 119265988
2-amino-N-(3-ethoxy-4-methoxyphenyl)propanamide;hydrochloride
CID 119286172
(2S)-2-amino-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]propanamide
CID 119289355
2-hydroxyethyl N-(3,4-dipropoxyphenyl)carbamate
CID 79342252
2-amino-N-(4-ethoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119261958
N-(3-acetamido-4-methoxyphenyl)-2-amino-3-methylbutanamide;hydrochloride
CID 119278957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride (CID 119266014) is (2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride is CCCOc1ccc(NC(=O)[C@@H](N)C(C)C)cc1OCCC.Cl.
What is the InChIKey of (2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride?
The InChIKey is IWOXJJYTYDMSFZ-NTISSMGPSA-N. The full InChI is InChI=1S/C17H28N2O3.ClH/c1-5-9-21-14-8-7-13(11-15(14)22-10-6-2)19-17(20)16(18)12(3)4;/h7-8,11-12,16H,5-6,9-10,18H2,1-4H3,(H,19,20);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride has a molecular weight of 344.88 g/mol, XLogP of 3.61, 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-(3,4-dipropoxyphenyl)-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119266014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).