2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide

C11H19N4O+ — CID 7437987

IUPAC2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide
SMILESC[C@H]1C[NH+](C)[C@@H](C)C/C1=N/NC(=O)CC#N
InChIInChI=1S/C11H18N4O/c1-8-7-15(3)9(2)6-10(8)13-14-11(16)4-5-12/h8-9H,4,6-7H2,1-3H3,(H,14,16)/p+1/b13-10-/t8-,9-/m0/s1
InChIKeyBVTYFBFFNMPTEC-GSHHHWRASA-O
MW223.30 g/mol
LogP-0.68
Rot. Bonds2

About 2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide

2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide (PubChem CID 7437987) has the molecular formula C11H19N4O+ and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide
PubChem CID7437987
Molecular FormulaC11H19N4O+
Molecular Weight223.30 g/mol
Exact Mass223.16
IUPAC Name2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide
SMILESC[C@H]1C[NH+](C)[C@@H](C)C/C1=N/NC(=O)CC#N
InChIInChI=1S/C11H18N4O/c1-8-7-15(3)9(2)6-10(8)13-14-11(16)4-5-12/h8-9H,4,6-7H2,1-3H3,(H,14,16)/p+1/b13-10-/t8-,9-/m0/s1
InChIKeyBVTYFBFFNMPTEC-GSHHHWRASA-O
XLogP-0.68
TPSA69.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide
CID 7437984
2-cyano-N-[(Z)-(1,2,5-trimethylpiperidin-4-ylidene)amino]acetamide
CID 6512528
2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide
CID 7188891
N-(2-adamantylideneamino)-2-cyanoacetamide
CID 535071
[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] benzoate
CID 7393207
2-cyano-N-[(E)-(4,4-dimethyl-2-oxooxolan-3-ylidene)amino]acetamide
CID 11499450
5-[(1S,2Z,5Z)-2,5-bis[(2-cyanoacetyl)hydrazinylidene]cyclohexyl]-N-(2,6-dimethylphenyl)-5-oxopentanamide
CID 124632074
[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino] 4-propoxybenzoate
CID 11889965
2-cyano-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885593
2-methylpropyl (1S,2Z,4S,6S)-2-[(2-cyanoacetyl)hydrazinylidene]-4-hydroxy-4-methyl-6-phenylcyclohexane-1-carboxylate
CID 98761619
N-(cyanomethyl)-2-(4-hydroxyimino-3-methylpiperidin-1-yl)acetamide
CID 104930986
2-cyano-N-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 168521227

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide?
The IUPAC name of 2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide (CID 7437987) is 2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide.
What is the SMILES notation for 2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide?
The canonical SMILES for 2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide is C[C@H]1C[NH+](C)[C@@H](C)C/C1=N/NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide?
The InChIKey is BVTYFBFFNMPTEC-GSHHHWRASA-O. The full InChI is InChI=1S/C11H18N4O/c1-8-7-15(3)9(2)6-10(8)13-14-11(16)4-5-12/h8-9H,4,6-7H2,1-3H3,(H,14,16)/p+1/b13-10-/t8-,9-/m0/s1.
What are the key properties of 2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide?
2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide has a molecular weight of 223.30 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(Z)-[(2S,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide is sourced from PubChem (CID 7437987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).