N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide

C22H19BrN4O4 — CID 66637300

IUPACN-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2cccnc2)cc1OC
InChIInChI=1S/C22H19BrN4O4/c1-30-19-8-5-15(10-20(19)31-2)21(28)26-18-7-6-16(23)11-17(18)22(29)27-25-13-14-4-3-9-24-12-14/h3-13H,1-2H3,(H,26,28)(H,27,29)
InChIKeyTYWGVRFNIMBMQV-UHFFFAOYSA-N
MW483.32 g/mol
LogP3.88
Rot. Bonds7

About N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide

N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide (PubChem CID 66637300) has the molecular formula C22H19BrN4O4 and a molecular weight of 483.32 g/mol. Its IUPAC name is N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide
PubChem CID66637300
Molecular FormulaC22H19BrN4O4
Molecular Weight483.32 g/mol
Exact Mass482.06
IUPAC NameN-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2cccnc2)cc1OC
InChIInChI=1S/C22H19BrN4O4/c1-30-19-8-5-15(10-20(19)31-2)21(28)26-18-7-6-16(23)11-17(18)22(29)27-25-13-14-4-3-9-24-12-14/h3-13H,1-2H3,(H,26,28)(H,27,29)
InChIKeyTYWGVRFNIMBMQV-UHFFFAOYSA-N
XLogP3.88
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 53.88
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'}

Analyze N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23107340
3-bromo-4-methoxy-N-(pyridin-3-ylmethylideneamino)benzamide
CID 681048
N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66638175
2-[(3,4-dimethoxybenzoyl)amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-methylbenzamide
CID 23107625
N-[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637861
5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107445
N-(2-benzoyl-4-bromophenyl)-3,4-dimethoxybenzamide
CID 21204048
N-[(E)-[3-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 46804116
3,4-dimethoxy-N-[2-[[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 6886720
N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
CID 58712842
N-[2-[[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 136648311
N-[4-chloro-2-[[(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 66637959

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide (CID 66637300) is N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2cccnc2)cc1OC.
What is the InChIKey of N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is TYWGVRFNIMBMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O4/c1-30-19-8-5-15(10-20(19)31-2)21(28)26-18-7-6-16(23)11-17(18)22(29)27-25-13-14-4-3-9-24-12-14/h3-13H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide?
N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 483.32 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(pyridin-3-ylmethylideneamino)carbamoyl]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 66637300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).