N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide

C47H44Cl2N8O3 — CID 161194987

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1)N1CCOCC1
InChIInChI=1S/C24H23ClN4O.C23H21ClN4O2/c25-21-12-11-19(16-20(21)22-6-2-3-13-27-22)28-24(30)18-9-7-17(8-10-18)23(26)29-14-4-1-5-15-29;24-20-9-8-18(15-19(20)21-3-1-2-10-26-21)27-23(29)17-6-4-16(5-7-17)22(25)28-11-13-30-14-12-28/h2-3,6-13,16,26H,1,4-5,14-15H2,(H,28,30);1-10,15,25H,11-14H2,(H,27,29)/b26-23-;25-22-
InChIKeyUUFKPYIKJLINTL-CGXHLVFASA-N
MW839.83 g/mol
LogP9.78
Rot. Bonds8

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide (PubChem CID 161194987) has the molecular formula C47H44Cl2N8O3 and a molecular weight of 839.83 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide
PubChem CID161194987
Molecular FormulaC47H44Cl2N8O3
Molecular Weight839.83 g/mol
Exact Mass838.29
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1)N1CCOCC1
InChIInChI=1S/C24H23ClN4O.C23H21ClN4O2/c25-21-12-11-19(16-20(21)22-6-2-3-13-27-22)28-24(30)18-9-7-17(8-10-18)23(26)29-14-4-1-5-15-29;24-20-9-8-18(15-19(20)21-3-1-2-10-26-21)27-23(29)17-6-4-16(5-7-17)22(25)28-11-13-30-14-12-28/h2-3,6-13,16,26H,1,4-5,14-15H2,(H,28,30);1-10,15,25H,11-14H2,(H,27,29)/b26-23-;25-22-
InChIKeyUUFKPYIKJLINTL-CGXHLVFASA-N
XLogP9.78
TPSA147.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.83
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide
CID 58614731
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(4-methylpiperazine-1-carboximidoyl)benzamide
CID 58614840
N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylbenzamide;formaldehyde;methanol;4-methylmorpholine
CID 143831215
4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]benzoic acid
CID 66877887
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-cyclohexylcarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(2-methoxyethyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-(3-methoxypropyl)carbamimidoyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(4-methylpiperazine-1-carboximidoyl)benzamide
CID 159258212
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130539
4-(aminomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)benzamide
CID 66877992
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(4-methyl-2-oxopiperazin-1-yl)benzamide
CID 58614668
[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methylcarbamic acid
CID 141316203
N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-4-(piperazine-1-carbonyl)benzamide
CID 170123949
6-(bromomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)pyridine-3-carboxamide
CID 66877640
N-(4-chlorophenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728023

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide (CID 161194987) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1)N1CCOCC1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide?
The InChIKey is UUFKPYIKJLINTL-CGXHLVFASA-N. The full InChI is InChI=1S/C24H23ClN4O.C23H21ClN4O2/c25-21-12-11-19(16-20(21)22-6-2-3-13-27-22)28-24(30)18-9-7-17(8-10-18)23(26)29-14-4-1-5-15-29;24-20-9-8-18(15-19(20)21-3-1-2-10-26-21)27-23(29)17-6-4-16(5-7-17)22(25)28-11-13-30-14-12-28/h2-3,6-13,16,26H,1,4-5,14-15H2,(H,28,30);1-10,15,25H,11-14H2,(H,27,29)/b26-23-;25-22-.
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide has a molecular weight of 839.83 g/mol, XLogP of 9.78, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(morpholine-4-carboximidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperidine-1-carboximidoyl)benzamide is sourced from PubChem (CID 161194987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).