(2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride

C23H32ClN3O3 — CID 119750862

IUPAC(2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride
SMILESCc1cccc(NC(=O)COc2ccc(CCNC(=O)[C@@H](N)CC(C)C)cc2)c1.Cl
InChIInChI=1S/C23H31N3O3.ClH/c1-16(2)13-21(24)23(28)25-12-11-18-7-9-20(10-8-18)29-15-22(27)26-19-6-4-5-17(3)14-19;/h4-10,14,16,21H,11-13,15,24H2,1-3H3,(H,25,28)(H,26,27);1H/t21-;/m0./s1
InChIKeyYUAAGMWZRNRISV-BOXHHOBZSA-N
MW433.98 g/mol
LogP3.47
Rot. Bonds10

About (2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride

(2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride (PubChem CID 119750862) has the molecular formula C23H32ClN3O3 and a molecular weight of 433.98 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride
PubChem CID119750862
Molecular FormulaC23H32ClN3O3
Molecular Weight433.98 g/mol
Exact Mass433.21
IUPAC Name(2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride
SMILESCc1cccc(NC(=O)COc2ccc(CCNC(=O)[C@@H](N)CC(C)C)cc2)c1.Cl
InChIInChI=1S/C23H31N3O3.ClH/c1-16(2)13-21(24)23(28)25-12-11-18-7-9-20(10-8-18)29-15-22(27)26-19-6-4-5-17(3)14-19;/h4-10,14,16,21H,11-13,15,24H2,1-3H3,(H,25,28)(H,26,27);1H/t21-;/m0./s1
InChIKeyYUAAGMWZRNRISV-BOXHHOBZSA-N
XLogP3.47
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119750840
2-[4-(hydroxymethyl)phenoxy]-N-(3-methylphenyl)acetamide
CID 28561560
(2S)-2-amino-4-methyl-N-(3-methylphenyl)pentanamide
CID 22691033
2-[4-[(3-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126267882
2-[4-[(1R)-1-hydroxyethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 63364236
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]morpholine-2-carboxamide
CID 119750855
(2S)-2-amino-4-methyl-N-[3-[(2-phenoxyacetyl)amino]phenyl]sulfonylpentanamide
CID 155559842
(2S)-N-[2-(4-acetamidophenyl)ethyl]-2-amino-4-methylpentanamide
CID 119755566
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[3-(3-methylanilino)-3-oxopropyl]propanamide;hydrochloride
CID 154908625
(2S)-2-amino-N-[2-(4-bromophenyl)ethyl]-4-methylpentanamide
CID 94721387
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]acetamide
CID 155945851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride (CID 119750862) is (2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride is Cc1cccc(NC(=O)COc2ccc(CCNC(=O)[C@@H](N)CC(C)C)cc2)c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride?
The InChIKey is YUAAGMWZRNRISV-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H31N3O3.ClH/c1-16(2)13-21(24)23(28)25-12-11-18-7-9-20(10-8-18)29-15-22(27)26-19-6-4-5-17(3)14-19;/h4-10,14,16,21H,11-13,15,24H2,1-3H3,(H,25,28)(H,26,27);1H/t21-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride?
(2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride has a molecular weight of 433.98 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[2-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]ethyl]pentanamide;hydrochloride is sourced from PubChem (CID 119750862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).