6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide

C18H20BrN3O3 — CID 75458697

IUPAC6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide
SMILESC=CCOc1c(Br)cc(CNc2cccc(C(=O)NC)n2)cc1OC
InChIInChI=1S/C18H20BrN3O3/c1-4-8-25-17-13(19)9-12(10-15(17)24-3)11-21-16-7-5-6-14(22-16)18(23)20-2/h4-7,9-10H,1,8,11H2,2-3H3,(H,20,23)(H,21,22)
InChIKeyWBKPVKGQYMROHR-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.39
Rot. Bonds8

About 6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide

6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide (PubChem CID 75458697) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide
PubChem CID75458697
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide
SMILESC=CCOc1c(Br)cc(CNc2cccc(C(=O)NC)n2)cc1OC
InChIInChI=1S/C18H20BrN3O3/c1-4-8-25-17-13(19)9-12(10-15(17)24-3)11-21-16-7-5-6-14(22-16)18(23)20-2/h4-7,9-10H,1,8,11H2,2-3H3,(H,20,23)(H,21,22)
InChIKeyWBKPVKGQYMROHR-UHFFFAOYSA-N
XLogP3.39
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate
CID 2213803
6-[[3-bromo-4-(difluoromethoxy)phenyl]methylamino]-N-methylpyridine-2-carboxamide
CID 75524301
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 126128582
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 4726994
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304
2-[2-bromo-4-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 63056313
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
4-amino-N-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293212

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide (CID 75458697) is 6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide is C=CCOc1c(Br)cc(CNc2cccc(C(=O)NC)n2)cc1OC.
What is the InChIKey of 6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide?
The InChIKey is WBKPVKGQYMROHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-4-8-25-17-13(19)9-12(10-15(17)24-3)11-21-16-7-5-6-14(22-16)18(23)20-2/h4-7,9-10H,1,8,11H2,2-3H3,(H,20,23)(H,21,22).
What are the key properties of 6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide?
6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide has a molecular weight of 406.28 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 75458697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).