N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide

C21H17BrN4O2 — CID 66638175

IUPACN-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
SMILESCc1cccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccncc2)c1
InChIInChI=1S/C21H17BrN4O2/c1-14-3-2-4-15(11-14)13-24-26-21(28)18-12-17(22)5-6-19(18)25-20(27)16-7-9-23-10-8-16/h2-13H,1H3,(H,25,27)(H,26,28)
InChIKeyWBJZODVFICCEHV-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.17
Rot. Bonds5

About N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide

N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide (PubChem CID 66638175) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
PubChem CID66638175
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC NameN-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
SMILESCc1cccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccncc2)c1
InChIInChI=1S/C21H17BrN4O2/c1-14-3-2-4-15(11-14)13-24-26-21(28)18-12-17(22)5-6-19(18)25-20(27)16-7-9-23-10-8-16/h2-13H,1H3,(H,25,27)(H,26,28)
InChIKeyWBJZODVFICCEHV-UHFFFAOYSA-N
XLogP4.17
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-bromo-N-[(E)-(3-methylphenyl)methylideneamino]-2-[[3-[pyridin-4-yl(sulfanyl)methyl]benzoyl]amino]benzamide
CID 87086148
5-bromo-N-[(3-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 66638318
5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107445
N-[(3-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690990
N-[(E)-(3-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 6880126
5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107642
2-amino-5-bromo-N-[(3-methylphenyl)methylideneamino]benzamide
CID 67494279
4-bromo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5407444
4-bromo-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 5332246
5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[3-(pyridin-4-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 11786275
N-[2-[[(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66637933
N-[2-[[(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66637366

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide (CID 66638175) is N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide is Cc1cccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccncc2)c1.
What is the InChIKey of N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide?
The InChIKey is WBJZODVFICCEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-14-3-2-4-15(11-14)13-24-26-21(28)18-12-17(22)5-6-19(18)25-20(27)16-7-9-23-10-8-16/h2-13H,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide?
N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide has a molecular weight of 437.30 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 66638175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).