(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride

C20H26ClN3O3 — CID 119723901

IUPAC(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc(OCC(=O)Nc2ccccc2)c1.Cl
InChIInChI=1S/C20H25N3O3.ClH/c1-20(2,3)18(21)19(25)23-15-10-7-11-16(12-15)26-13-17(24)22-14-8-5-4-6-9-14;/h4-12,18H,13,21H2,1-3H3,(H,22,24)(H,23,25);1H/t18-;/m1./s1
InChIKeyKSKOYKQHQGBALB-GMUIIQOCSA-N
MW391.90 g/mol
LogP3.44
Rot. Bonds6

About (2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119723901) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119723901
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc(OCC(=O)Nc2ccccc2)c1.Cl
InChIInChI=1S/C20H25N3O3.ClH/c1-20(2,3)18(21)19(25)23-15-10-7-11-16(12-15)26-13-17(24)22-14-8-5-4-6-9-14;/h4-12,18H,13,21H2,1-3H3,(H,22,24)(H,23,25);1H/t18-;/m1./s1
InChIKeyKSKOYKQHQGBALB-GMUIIQOCSA-N
XLogP3.44
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3,3-dimethyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 76887829
(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-4-methylsulfanylbutanamide
CID 119289681
(2S)-2-amino-3,3-dimethyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butanamide
CID 119713860
(2S)-2-amino-N-[3-[2-(dimethylamino)ethoxy]phenyl]-3,3-dimethylbutanamide
CID 61180242
2-amino-N-[3-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887533
2-methyl-N-[3-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]propanamide
CID 18870118
2-methyl-N-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]propanamide
CID 18870141
4-[[2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetyl]amino]benzoic acid
CID 18870384
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-(4-bromophenoxy)acetamide
CID 55901957
2-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-methylbutanamide;hydrochloride
CID 119277909
N-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 87016346
N-(3-ethoxyphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17098223

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride (CID 119723901) is (2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)Nc1cccc(OCC(=O)Nc2ccccc2)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is KSKOYKQHQGBALB-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H25N3O3.ClH/c1-20(2,3)18(21)19(25)23-15-10-7-11-16(12-15)26-13-17(24)22-14-8-5-4-6-9-14;/h4-12,18H,13,21H2,1-3H3,(H,22,24)(H,23,25);1H/t18-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119723901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).