4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline

C22H29N7O2 — CID 156866779

IUPAC4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1ccnc(N2CCN(CC3CCNCC3)CC2)c1)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C22H29N7O2/c23-20-2-1-18(29(30)31)14-19(20)22(24)17-5-8-26-21(13-17)28-11-9-27(10-12-28)15-16-3-6-25-7-4-16/h1-2,5,8,13-14,16,24-25H,3-4,6-7,9-12,15,23H2/b24-22+
InChIKeyJMOBCNQVHUAZAB-ZNTNEXAZSA-N
MW423.52 g/mol
LogP2.11
Rot. Bonds6

About 4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline

4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline (PubChem CID 156866779) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline
PubChem CID156866779
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1ccnc(N2CCN(CC3CCNCC3)CC2)c1)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C22H29N7O2/c23-20-2-1-18(29(30)31)14-19(20)22(24)17-5-8-26-21(13-17)28-11-9-27(10-12-28)15-16-3-6-25-7-4-16/h1-2,5,8,13-14,16,24-25H,3-4,6-7,9-12,15,23H2/b24-22+
InChIKeyJMOBCNQVHUAZAB-ZNTNEXAZSA-N
XLogP2.11
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyloxy-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 123493964
4-[2-[4-[(3-methoxycyclobutyl)methyl]piperazin-1-yl]pyridine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine;molecular hydrogen
CID 144795250
(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
2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine
CID 159549771
4-ethoxy-2-[2-(3-methoxyazetidin-1-yl)pyridine-4-carboximidoyl]aniline
CID 144697647
2-[2-(4-methoxypiperidin-1-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123591282
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1,3-oxazol-2-yl)aniline
CID 144697869
4-cyclopropyloxy-2-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridine-4-carboximidoyl]aniline
CID 123668060
4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 153099789
molecular hydrogen;2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(oxetan-3-yloxy)aniline
CID 144695104
3-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-4-pyridinyl]piperidine-2,6-dione
CID 166113557

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline?
The IUPAC name of 4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline (CID 156866779) is 4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline.
What is the SMILES notation for 4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline?
The canonical SMILES for 4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline is [H]/N=C(\c1ccnc(N2CCN(CC3CCNCC3)CC2)c1)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline?
The InChIKey is JMOBCNQVHUAZAB-ZNTNEXAZSA-N. The full InChI is InChI=1S/C22H29N7O2/c23-20-2-1-18(29(30)31)14-19(20)22(24)17-5-8-26-21(13-17)28-11-9-27(10-12-28)15-16-3-6-25-7-4-16/h1-2,5,8,13-14,16,24-25H,3-4,6-7,9-12,15,23H2/b24-22+.
What are the key properties of 4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline?
4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline has a molecular weight of 423.52 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]pyridine-4-carboximidoyl]aniline is sourced from PubChem (CID 156866779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).