(2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride

C18H32Cl2N4O2 — CID 119846441

IUPAC(2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCC1CN(c2ccc(CNC(=O)[C@@H](N)C(C)(C)C)cn2)CC(C)O1.Cl.Cl
InChIInChI=1S/C18H30N4O2.2ClH/c1-12-10-22(11-13(2)24-12)15-7-6-14(8-20-15)9-21-17(23)16(19)18(3,4)5;;/h6-8,12-13,16H,9-11,19H2,1-5H3,(H,21,23);2*1H/t12?,13?,16-;;/m1../s1
InChIKeyINBUSVAQBRXXSY-SWFIUACASA-N
MW407.39 g/mol
LogP2.53
Rot. Bonds4

About (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride

(2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride (PubChem CID 119846441) has the molecular formula C18H32Cl2N4O2 and a molecular weight of 407.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride
PubChem CID119846441
Molecular FormulaC18H32Cl2N4O2
Molecular Weight407.39 g/mol
Exact Mass406.19
IUPAC Name(2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCC1CN(c2ccc(CNC(=O)[C@@H](N)C(C)(C)C)cn2)CC(C)O1.Cl.Cl
InChIInChI=1S/C18H30N4O2.2ClH/c1-12-10-22(11-13(2)24-12)15-7-6-14(8-20-15)9-21-17(23)16(19)18(3,4)5;;/h6-8,12-13,16H,9-11,19H2,1-5H3,(H,21,23);2*1H/t12?,13?,16-;;/m1../s1
InChIKeyINBUSVAQBRXXSY-SWFIUACASA-N
XLogP2.53
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]butanamide
CID 119846586
4-tert-butyl-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]benzamide
CID 55710371
(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119752607
1-[[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 100853715
N-[(2S)-1-[[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]methylamino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 98691531
2-(cyclopropylmethylamino)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]acetamide
CID 119846444
1-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-N-methylmethanamine
CID 104959494
2-(2-aminoethyl)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120641712
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-phenylpropanamide
CID 55710399
(2S)-2-amino-3,3-dimethyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 119848280
4-bromo-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,5-dimethoxybenzamide
CID 46487103
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-methylsulfonylbenzamide
CID 55709939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride (CID 119846441) is (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride is CC1CN(c2ccc(CNC(=O)[C@@H](N)C(C)(C)C)cn2)CC(C)O1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
The InChIKey is INBUSVAQBRXXSY-SWFIUACASA-N. The full InChI is InChI=1S/C18H30N4O2.2ClH/c1-12-10-22(11-13(2)24-12)15-7-6-14(8-20-15)9-21-17(23)16(19)18(3,4)5;;/h6-8,12-13,16H,9-11,19H2,1-5H3,(H,21,23);2*1H/t12?,13?,16-;;/m1../s1.
What are the key properties of (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
(2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride has a molecular weight of 407.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3,3-dimethylbutanamide;dihydrochloride is sourced from PubChem (CID 119846441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).