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

C16H35Cl2N3O — CID 119852698

IUPAC(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride
SMILESCC1CCCN(CCCCNC(=O)[C@@H](N)C(C)(C)C)C1.Cl.Cl
InChIInChI=1S/C16H33N3O.2ClH/c1-13-8-7-11-19(12-13)10-6-5-9-18-15(20)14(17)16(2,3)4;;/h13-14H,5-12,17H2,1-4H3,(H,18,20);2*1H/t13?,14-;;/m1../s1
InChIKeyQWVAZNKDWXYYTL-RNPIIYMOSA-N
MW356.38 g/mol
LogP2.83
Rot. Bonds6

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

(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride (PubChem CID 119852698) has the molecular formula C16H35Cl2N3O and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride
PubChem CID119852698
Molecular FormulaC16H35Cl2N3O
Molecular Weight356.38 g/mol
Exact Mass355.22
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride
SMILESCC1CCCN(CCCCNC(=O)[C@@H](N)C(C)(C)C)C1.Cl.Cl
InChIInChI=1S/C16H33N3O.2ClH/c1-13-8-7-11-19(12-13)10-6-5-9-18-15(20)14(17)16(2,3)4;;/h13-14H,5-12,17H2,1-4H3,(H,18,20);2*1H/t13?,14-;;/m1../s1
InChIKeyQWVAZNKDWXYYTL-RNPIIYMOSA-N
XLogP2.83
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 100701582
(2S)-2-amino-4-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]pentanamide
CID 119852727
(2R)-2-amino-3,3-dimethyl-N-(3-piperidin-1-ylpropyl)butanamide
CID 103928449
2,2-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
CID 94119599
(2R)-2-amino-N-[2-(3-methylpiperidin-1-yl)ethyl]propanamide;dihydrochloride
CID 119851018
(2S)-2-amino-4-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]pentanamide
CID 126505031
(2S)-2-amino-3,3-dimethyl-N-(4-morpholin-4-ylbutyl)butanamide;dihydrochloride
CID 119852486
4-amino-3-methoxy-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide
CID 120595508
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide;dihydrochloride
CID 119834632
5,5-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]hexanamide
CID 86889175
1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 86998859
1-tert-butyl-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 110964985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride (CID 119852698) is (2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride is CC1CCCN(CCCCNC(=O)[C@@H](N)C(C)(C)C)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride?
The InChIKey is QWVAZNKDWXYYTL-RNPIIYMOSA-N. The full InChI is InChI=1S/C16H33N3O.2ClH/c1-13-8-7-11-19(12-13)10-6-5-9-18-15(20)14(17)16(2,3)4;;/h13-14H,5-12,17H2,1-4H3,(H,18,20);2*1H/t13?,14-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride has a molecular weight of 356.38 g/mol, XLogP of 2.83, 6 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-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride is sourced from PubChem (CID 119852698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).