(2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride

C17H37Cl2N3O — CID 119842204

IUPAC(2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride
SMILESCCC(CC)C(CNC(=O)[C@@H](N)C(C)(C)C)N1CCCC1.Cl.Cl
InChIInChI=1S/C17H35N3O.2ClH/c1-6-13(7-2)14(20-10-8-9-11-20)12-19-16(21)15(18)17(3,4)5;;/h13-15H,6-12,18H2,1-5H3,(H,19,21);2*1H/t14?,15-;;/m1../s1
InChIKeyQROIAEHTSUZZFR-GDUJOYNKSA-N
MW370.41 g/mol
LogP3.22
Rot. Bonds7

About (2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride

(2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride (PubChem CID 119842204) has the molecular formula C17H37Cl2N3O and a molecular weight of 370.41 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride
PubChem CID119842204
Molecular FormulaC17H37Cl2N3O
Molecular Weight370.41 g/mol
Exact Mass369.23
IUPAC Name(2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride
SMILESCCC(CC)C(CNC(=O)[C@@H](N)C(C)(C)C)N1CCCC1.Cl.Cl
InChIInChI=1S/C17H35N3O.2ClH/c1-6-13(7-2)14(20-10-8-9-11-20)12-19-16(21)15(18)17(3,4)5;;/h13-15H,6-12,18H2,1-5H3,(H,19,21);2*1H/t14?,15-;;/m1../s1
InChIKeyQROIAEHTSUZZFR-GDUJOYNKSA-N
XLogP3.22
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3,3-dimethyl-N-(2-piperidin-1-ylpropyl)butanamide
CID 113353389
2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)acetamide
CID 119842219
2-amino-N-(2-ethylbutyl)-3,3-dimethylbutanamide
CID 115750981
(2R)-2-amino-3,3-dimethyl-N-(2-methyl-3-piperidin-1-ylpropyl)butanamide
CID 103929423
(2S)-2-amino-N-(2-hydroxy-3-methylpentyl)-3,3-dimethylbutanamide;hydrochloride
CID 119784033
N-(3-ethyl-2-pyrrolidin-1-ylpentyl)piperidine-3-carboxamide;dihydrochloride
CID 119842158
2-amino-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 76892696
(2R)-2-amino-3,3-dimethyl-N-(3-piperidin-1-ylpropyl)butanamide
CID 103928449
(2S)-2-amino-N-(2,3-dimethylbutyl)-3,3-dimethylbutanamide
CID 64598491
3-amino-2-methoxy-N-(3-methyl-2-pyrrolidin-1-ylbutyl)propanamide
CID 106112457
2-amino-3-methyl-N-(2-piperidin-1-ylpropyl)butanamide
CID 54899691
2-(methylamino)-N-(3-methyl-2-pyrrolidin-1-ylbutyl)propanamide
CID 62639167

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride (CID 119842204) is (2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride is CCC(CC)C(CNC(=O)[C@@H](N)C(C)(C)C)N1CCCC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride?
The InChIKey is QROIAEHTSUZZFR-GDUJOYNKSA-N. The full InChI is InChI=1S/C17H35N3O.2ClH/c1-6-13(7-2)14(20-10-8-9-11-20)12-19-16(21)15(18)17(3,4)5;;/h13-15H,6-12,18H2,1-5H3,(H,19,21);2*1H/t14?,15-;;/m1../s1.
What are the key properties of (2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride?
(2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride has a molecular weight of 370.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3,3-dimethylbutanamide;dihydrochloride is sourced from PubChem (CID 119842204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).