N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide

C24H21BrClN3O3 — CID 3641765

IUPACN-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide
SMILESC=CCc1cc(C=NNC(=O)c2cccnc2Cl)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H21BrClN3O3/c1-3-5-18-12-17(14-28-29-24(30)20-6-4-11-27-23(20)26)13-21(31-2)22(18)32-15-16-7-9-19(25)10-8-16/h3-4,6-14H,1,5,15H2,2H3,(H,29,30)
InChIKeyJYUIMFJLCBVOFB-UHFFFAOYSA-N
MW514.81 g/mol
LogP5.58
Rot. Bonds9

About N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide

N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide (PubChem CID 3641765) has the molecular formula C24H21BrClN3O3 and a molecular weight of 514.81 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide
PubChem CID3641765
Molecular FormulaC24H21BrClN3O3
Molecular Weight514.81 g/mol
Exact Mass513.05
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide
SMILESC=CCc1cc(C=NNC(=O)c2cccnc2Cl)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H21BrClN3O3/c1-3-5-18-12-17(14-28-29-24(30)20-6-4-11-27-23(20)26)13-21(31-2)22(18)32-15-16-7-9-19(25)10-8-16/h3-4,6-14H,1,5,15H2,2H3,(H,29,30)
InChIKeyJYUIMFJLCBVOFB-UHFFFAOYSA-N
XLogP5.58
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.81
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide
CID 126197488
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3280407
2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 3950400
N-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3927384
2-chloro-N-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 3515448
5-bromo-7-iodo-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126027455
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4085557
ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3425465
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 5024902
2-chloro-N-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]pyridine-3-carboxamide
CID 3291466
2-chloro-N-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 4013417
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376797

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide (CID 3641765) is N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide is C=CCc1cc(C=NNC(=O)c2cccnc2Cl)cc(OC)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
The InChIKey is JYUIMFJLCBVOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN3O3/c1-3-5-18-12-17(14-28-29-24(30)20-6-4-11-27-23(20)26)13-21(31-2)22(18)32-15-16-7-9-19(25)10-8-16/h3-4,6-14H,1,5,15H2,2H3,(H,29,30).
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide?
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide has a molecular weight of 514.81 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 3641765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).