N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide

C22H20ClN5O — CID 154938344

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide
SMILESC=NN(/C=N/C)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIInChI=1S/C22H20ClN5O/c1-24-15-28(25-2)14-16-6-8-17(9-7-16)22(29)27-18-10-11-20(23)19(13-18)21-5-3-4-12-26-21/h3-13,15H,2,14H2,1H3,(H,27,29)/b24-15+
InChIKeyORYSERJHBDCENF-BUVRLJJBSA-N
MW405.89 g/mol
LogP4.73
Rot. Bonds7

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide (PubChem CID 154938344) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide
PubChem CID154938344
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide
SMILESC=NN(/C=N/C)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIInChI=1S/C22H20ClN5O/c1-24-15-28(25-2)14-16-6-8-17(9-7-16)22(29)27-18-10-11-20(23)19(13-18)21-5-3-4-12-26-21/h3-13,15H,2,14H2,1H3,(H,27,29)/b24-15+
InChIKeyORYSERJHBDCENF-BUVRLJJBSA-N
XLogP4.73
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)benzamide
CID 66877992
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[[(1Z,3E)-penta-1,3-dienyl]amino]methyl]benzamide
CID 143198916
4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]benzoic acid
CID 66877887
[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methylcarbamic acid
CID 141316203
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[4-(dimethylamino)butyl]benzamide
CID 58227039
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methylsulfonylethyl)benzamide
CID 66878311
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide
CID 58614690
1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium
CID 174102017
N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylbenzamide;formaldehyde;methanol;4-methylmorpholine
CID 143831215
6-(bromomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)pyridine-3-carboxamide
CID 66877640
N-(4-chloro-3-pyridin-2-ylphenyl)-6-(propylamino)pyridine-3-carboxamide
CID 170126154
4-N-(6-amino-3-pyridinyl)-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 70325323

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide (CID 154938344) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide is C=NN(/C=N/C)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide?
The InChIKey is ORYSERJHBDCENF-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-24-15-28(25-2)14-16-6-8-17(9-7-16)22(29)27-18-10-11-20(23)19(13-18)21-5-3-4-12-26-21/h3-13,15H,2,14H2,1H3,(H,27,29)/b24-15+.
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide has a molecular weight of 405.89 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[(methylideneamino)-(methyliminomethyl)amino]methyl]benzamide is sourced from PubChem (CID 154938344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).