(2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride

C20H35Cl2N3O — CID 119845096

IUPAC(2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
SMILESCC1CCN(Cc2ccc(CNC(=O)[C@@H](N)C(C)(C)C)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H33N3O.2ClH/c1-15-9-11-23(12-10-15)14-17-7-5-16(6-8-17)13-22-19(24)18(21)20(2,3)4;;/h5-8,15,18H,9-14,21H2,1-4H3,(H,22,24);2*1H/t18-;;/m1../s1
InChIKeyPUVVAIDZDHQDQQ-JPKZNVRTSA-N
MW404.43 g/mol
LogP3.75
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride

(2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride (PubChem CID 119845096) has the molecular formula C20H35Cl2N3O and a molecular weight of 404.43 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
PubChem CID119845096
Molecular FormulaC20H35Cl2N3O
Molecular Weight404.43 g/mol
Exact Mass403.22
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
SMILESCC1CCN(Cc2ccc(CNC(=O)[C@@H](N)C(C)(C)C)cc2)CC1.Cl.Cl
InChIInChI=1S/C20H33N3O.2ClH/c1-15-9-11-23(12-10-15)14-17-7-5-16(6-8-17)13-22-19(24)18(21)20(2,3)4;;/h5-8,15,18H,9-14,21H2,1-4H3,(H,22,24);2*1H/t18-;;/m1../s1
InChIKeyPUVVAIDZDHQDQQ-JPKZNVRTSA-N
XLogP3.75
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119867271
3-amino-2-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
CID 120502841
2-amino-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119845072
4-amino-3-methoxy-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 120595212
2-(cyclopropylmethylamino)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide;dihydrochloride
CID 119845098
7-amino-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]heptanamide;dihydrochloride
CID 119845060
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55650881
2-chloro-N-[3-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-1-oxobutan-2-yl]benzamide
CID 55567492
N-benzyl-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918767
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
CID 42891527
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119831710
(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119752607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride (CID 119845096) is (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride is CC1CCN(Cc2ccc(CNC(=O)[C@@H](N)C(C)(C)C)cc2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride?
The InChIKey is PUVVAIDZDHQDQQ-JPKZNVRTSA-N. The full InChI is InChI=1S/C20H33N3O.2ClH/c1-15-9-11-23(12-10-15)14-17-7-5-16(6-8-17)13-22-19(24)18(21)20(2,3)4;;/h5-8,15,18H,9-14,21H2,1-4H3,(H,22,24);2*1H/t18-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride has a molecular weight of 404.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119845096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).