2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine

C19H25N5 — CID 159549771

IUPAC2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine
SMILES[H]/N=C(\c1ccnc(N2C[C@H](C)C[C@H](C)C2)c1)c1cc(N)ccc1N
InChIInChI=1S/C19H25N5/c1-12-7-13(2)11-24(10-12)18-8-14(5-6-23-18)19(22)16-9-15(20)3-4-17(16)21/h3-6,8-9,12-13,22H,7,10-11,20-21H2,1-2H3/b22-19+/t12-,13+
InChIKeyMFFXVKRLNGSVEE-CTWFEBGRSA-N
MW323.44 g/mol
LogP3.14
Rot. Bonds3

About 2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine

2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine (PubChem CID 159549771) has the molecular formula C19H25N5 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine
PubChem CID159549771
Molecular FormulaC19H25N5
Molecular Weight323.44 g/mol
Exact Mass323.21
IUPAC Name2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine
SMILES[H]/N=C(\c1ccnc(N2C[C@H](C)C[C@H](C)C2)c1)c1cc(N)ccc1N
InChIInChI=1S/C19H25N5/c1-12-7-13(2)11-24(10-12)18-8-14(5-6-23-18)19(22)16-9-15(20)3-4-17(16)21/h3-6,8-9,12-13,22H,7,10-11,20-21H2,1-2H3/b22-19+/t12-,13+
InChIKeyMFFXVKRLNGSVEE-CTWFEBGRSA-N
XLogP3.14
TPSA92.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline
CID 144697617
4-ethoxy-2-[2-(3-methoxyazetidin-1-yl)pyridine-4-carboximidoyl]aniline
CID 144697647
4-cyclopropyloxy-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 123493964
(3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol
CID 131969653
(3R)-1-[4-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]-2-pyridinyl]pyrrolidin-3-amine
CID 131969524
4-(5-methoxypyrimidin-2-yl)-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)aniline
CID 123710007
4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 153099789
4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline
CID 144697454
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
CID 144795347
2-[2-(4-methoxypiperidin-1-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123591282
molecular hydrogen;2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(oxetan-3-yloxy)aniline
CID 144695104
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1,3-oxazol-2-yl)aniline
CID 144697869

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine?
The IUPAC name of 2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine (CID 159549771) is 2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine?
The canonical SMILES for 2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine is [H]/N=C(\c1ccnc(N2C[C@H](C)C[C@H](C)C2)c1)c1cc(N)ccc1N.
What is the InChIKey of 2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine?
The InChIKey is MFFXVKRLNGSVEE-CTWFEBGRSA-N. The full InChI is InChI=1S/C19H25N5/c1-12-7-13(2)11-24(10-12)18-8-14(5-6-23-18)19(22)16-9-15(20)3-4-17(16)21/h3-6,8-9,12-13,22H,7,10-11,20-21H2,1-2H3/b22-19+/t12-,13+.
What are the key properties of 2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine?
2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine has a molecular weight of 323.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine is sourced from PubChem (CID 159549771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).