N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide

C23H21ClN4O4 — CID 66637959

IUPACN-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2cccc(C)n2)cc1OC
InChIInChI=1S/C23H21ClN4O4/c1-14-5-4-6-17(26-14)13-25-28-23(30)18-12-16(24)8-9-19(18)27-22(29)15-7-10-20(31-2)21(11-15)32-3/h4-13H,1-3H3,(H,27,29)(H,28,30)
InChIKeyLQDJGHMCFFJCDW-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.08
Rot. Bonds7

About N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide

N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 66637959) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID66637959
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC NameN-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2cccc(C)n2)cc1OC
InChIInChI=1S/C23H21ClN4O4/c1-14-5-4-6-17(26-14)13-25-28-23(30)18-12-16(24)8-9-19(18)27-22(29)15-7-10-20(31-2)21(11-15)32-3/h4-13H,1-3H3,(H,27,29)(H,28,30)
InChIKeyLQDJGHMCFFJCDW-UHFFFAOYSA-N
XLogP4.08
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[4-chloro-2-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23108097
N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637861
N-[4-chloro-2-[(methylideneamino)-(6-methyl-2-pyridinyl)carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637958
N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23107340
2-[(3,4-dimethoxybenzoyl)amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-methylbenzamide
CID 23107625
2-[(3,4-dimethoxybenzoyl)amino]-4,5-dimethoxy-N-[(E)-(2-methylphenyl)methylideneamino]benzamide
CID 23107796
N-[(3-chlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 2693736
3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 6886720
N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637300
N-[2-[[(2,5-dimethylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66638397
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 6910490
N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-3,4-dimethoxybenzamide
CID 3608171

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide (CID 66637959) is N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2cccc(C)n2)cc1OC.
What is the InChIKey of N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is LQDJGHMCFFJCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-14-5-4-6-17(26-14)13-25-28-23(30)18-12-16(24)8-9-19(18)27-22(29)15-7-10-20(31-2)21(11-15)32-3/h4-13H,1-3H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide?
N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 452.90 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 66637959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).