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

C11H19N4O+ — CID 7437982

IUPAC2-cyano-N-[(Z)-[(2S,5R)-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+/m1/s1
InChIKeyBVTYFBFFNMPTEC-JIBFJXAJSA-O
MW223.30 g/mol
LogP-0.68
Rot. Bonds2

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

2-cyano-N-[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide (PubChem CID 7437982) has the molecular formula C11H19N4O+ and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide
PubChem CID7437982
Molecular FormulaC11H19N4O+
Molecular Weight223.30 g/mol
Exact Mass223.16
IUPAC Name2-cyano-N-[(Z)-[(2S,5R)-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+/m1/s1
InChIKeyBVTYFBFFNMPTEC-JIBFJXAJSA-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'-(2,2,6,6-tetramethylpiperidin-4-ylidene)acetohydrazide
CID 45105888
1,2,5-Trimethyl-4-piperidone acetylhydrazone
CID 85531955
2-cyano-N'-[(4Z)-1,2,5-trimethylpiperidin-4-ylidene]acetohydrazide
CID 6512528
2-cyano-N-[(1,2,5-trimethylpiperidin-4-ylidene)amino]acetamide
CID 3363201
3-methyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]butanamide
CID 3494331
2-cyano-N'-(1-methylpiperidin-4-ylidene)acetohydrazide
CID 4267431
2-cyano-N'-[(4E)-1,2,5-trimethylpiperidin-4-ylidene]acetohydrazide
CID 5804456
2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide
CID 7258441
2-cyano-N-[(Z)-[(2R,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide
CID 7437976
2-cyano-N-[(Z)-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino]acetamide
CID 7437977
2-cyano-N-[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino]acetamide
CID 7437983
2-cyano-N-[(Z)-[(2R,5S)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide
CID 7437984

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide?
The IUPAC name of 2-cyano-N-[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide (CID 7437982) is 2-cyano-N-[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide.
What is the SMILES notation for 2-cyano-N-[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide?
The canonical SMILES for 2-cyano-N-[(Z)-[(2S,5R)-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,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide?
The InChIKey is BVTYFBFFNMPTEC-JIBFJXAJSA-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+/m1/s1.
What are the key properties of 2-cyano-N-[(Z)-[(2S,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide?
2-cyano-N-[(Z)-[(2S,5R)-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,5R)-1,2,5-trimethylpiperidin-1-ium-4-ylidene]amino]acetamide is sourced from PubChem (CID 7437982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).