4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride

C17H27Cl2N3O2 — CID 119712534

IUPAC4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1Cl.Cl
InChIInChI=1S/C17H26ClN3O2.ClH/c1-6-21(7-2)16(23)12-9-8-11(10-13(12)18)20-15(22)14(19)17(3,4)5;/h8-10,14H,6-7,19H2,1-5H3,(H,20,22);1H/t14-;/m1./s1
InChIKeyPKPWBOSOVKCESP-PFEQFJNWSA-N
MW376.33 g/mol
LogP3.56
Rot. Bonds5

About 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride

4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride (PubChem CID 119712534) has the molecular formula C17H27Cl2N3O2 and a molecular weight of 376.33 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride
PubChem CID119712534
Molecular FormulaC17H27Cl2N3O2
Molecular Weight376.33 g/mol
Exact Mass375.15
IUPAC Name4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1Cl.Cl
InChIInChI=1S/C17H26ClN3O2.ClH/c1-6-21(7-2)16(23)12-9-8-11(10-13(12)18)20-15(22)14(19)17(3,4)5;/h8-10,14H,6-7,19H2,1-5H3,(H,20,22);1H/t14-;/m1./s1
InChIKeyPKPWBOSOVKCESP-PFEQFJNWSA-N
XLogP3.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119684182
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride
CID 119283382
2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
4-[[2-(4-aminophenyl)acetyl]amino]-2-chloro-N,N-diethylbenzamide
CID 119712519
5-amino-N-[3-chloro-4-(diethylcarbamoyl)phenyl]-2-methylbenzamide;hydrochloride
CID 120620961
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
CID 61178407
2-chloro-N,N-diethyl-4-[(2-phenyl-2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 51135599
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide
CID 112555883
5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride
CID 119808600
(2R)-2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3,3-dimethylbutanamide
CID 103928886

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride?
The IUPAC name of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride (CID 119712534) is 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride.
What is the SMILES notation for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride?
The canonical SMILES for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride is CCN(CC)C(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1Cl.Cl.
What is the InChIKey of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride?
The InChIKey is PKPWBOSOVKCESP-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H26ClN3O2.ClH/c1-6-21(7-2)16(23)12-9-8-11(10-13(12)18)20-15(22)14(19)17(3,4)5;/h8-10,14H,6-7,19H2,1-5H3,(H,20,22);1H/t14-;/m1./s1.
What are the key properties of 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride?
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride has a molecular weight of 376.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride is sourced from PubChem (CID 119712534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).