(2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride

C13H29Cl2N3O2 — CID 154915839

IUPAC(2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride
SMILESC[C@@H](O)[C@H](N)C(=O)N(C)CCN(C)C1CCCC1.Cl.Cl
InChIInChI=1S/C13H27N3O2.2ClH/c1-10(17)12(14)13(18)16(3)9-8-15(2)11-6-4-5-7-11;;/h10-12,17H,4-9,14H2,1-3H3;2*1H/t10-,12+;;/m1../s1
InChIKeyQFSRDZWYRKDWFG-BOTBFRDUSA-N
MW330.30 g/mol
LogP0.87
Rot. Bonds6

About (2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride

(2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride (PubChem CID 154915839) has the molecular formula C13H29Cl2N3O2 and a molecular weight of 330.30 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride
PubChem CID154915839
Molecular FormulaC13H29Cl2N3O2
Molecular Weight330.30 g/mol
Exact Mass329.16
IUPAC Name(2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride
SMILESC[C@@H](O)[C@H](N)C(=O)N(C)CCN(C)C1CCCC1.Cl.Cl
InChIInChI=1S/C13H27N3O2.2ClH/c1-10(17)12(14)13(18)16(3)9-8-15(2)11-6-4-5-7-11;;/h10-12,17H,4-9,14H2,1-3H3;2*1H/t10-,12+;;/m1../s1
InChIKeyQFSRDZWYRKDWFG-BOTBFRDUSA-N
XLogP0.87
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-[cyclohexyl(methyl)amino]ethyl]-N-methylbutanamide
CID 120872786
N-[2-[cyclohexyl(methyl)amino]ethyl]-N-methylpropanamide
CID 70842283
N-[2-[cyclopentyl(methyl)amino]ethyl]-N-methyl-2-(2-methylimidazol-1-yl)propanamide
CID 119058749
2-amino-4-[cycloheptyl(methyl)amino]butanoic acid
CID 63055281
3-amino-N-[3-[cyclohexyl(methyl)amino]propyl]-2-methylbutanamide;dihydrochloride
CID 120503009
2-amino-N-[3-[cyclohexyl(methyl)amino]propyl]propanamide
CID 54880376
(2R)-2-amino-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-N,3-dimethylbutanamide
CID 79012366
(2S)-2-amino-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-N,3-dimethylbutanamide
CID 61163036
2-amino-N-(cyclohexylmethyl)-N,3-dimethylbutanamide;hydrochloride
CID 119279206
2-[2-[cyclopentyl(methyl)amino]ethylamino]-N,N-dimethylpropanamide
CID 63318305
N-[2-[cyclohexyl(methyl)amino]ethyl]-N-methylquinoline-2-carboxamide
CID 71885341
2-amino-N-cyclooctyl-N-methylpropanamide
CID 83630474

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride?
The IUPAC name of (2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride (CID 154915839) is (2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride.
What is the SMILES notation for (2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride?
The canonical SMILES for (2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride is C[C@@H](O)[C@H](N)C(=O)N(C)CCN(C)C1CCCC1.Cl.Cl.
What is the InChIKey of (2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride?
The InChIKey is QFSRDZWYRKDWFG-BOTBFRDUSA-N. The full InChI is InChI=1S/C13H27N3O2.2ClH/c1-10(17)12(14)13(18)16(3)9-8-15(2)11-6-4-5-7-11;;/h10-12,17H,4-9,14H2,1-3H3;2*1H/t10-,12+;;/m1../s1.
What are the key properties of (2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride?
(2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride has a molecular weight of 330.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N-[2-[cyclopentyl(methyl)amino]ethyl]-3-hydroxy-N-methylbutanamide;dihydrochloride is sourced from PubChem (CID 154915839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).