4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide

C19H18BrN3O3 — CID 86946585

IUPAC4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
SMILESN#CCOc1cccc(CNC(=O)CCNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H18BrN3O3/c20-16-6-4-15(5-7-16)19(25)22-10-8-18(24)23-13-14-2-1-3-17(12-14)26-11-9-21/h1-7,12H,8,10-11,13H2,(H,22,25)(H,23,24)
InChIKeyVBAOZEFEBQQUIH-UHFFFAOYSA-N
MW416.28 g/mol
LogP2.79
Rot. Bonds8

About 4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide

4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide (PubChem CID 86946585) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
PubChem CID86946585
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
SMILESN#CCOc1cccc(CNC(=O)CCNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H18BrN3O3/c20-16-6-4-15(5-7-16)19(25)22-10-8-18(24)23-13-14-2-1-3-17(12-14)26-11-9-21/h1-7,12H,8,10-11,13H2,(H,22,25)(H,23,24)
InChIKeyVBAOZEFEBQQUIH-UHFFFAOYSA-N
XLogP2.79
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]benzamide
CID 60549507
4-bromo-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 8852438
4-chloro-N-[3-[(3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
CID 9495839
4-bromo-N-[3-[(6-methoxynaphthalen-2-yl)methylamino]-3-oxopropyl]benzamide
CID 41286081
4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide
CID 55769248
4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
CID 55659925
1-[[3-(cyanomethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150581
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[[3-(cyanomethoxy)phenyl]methyl]acetamide
CID 86946539
4-bromo-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 2530960
3-[[3-(cyanomethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 79386301
4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
CID 54920383
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide (CID 86946585) is 4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide is N#CCOc1cccc(CNC(=O)CCNC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide?
The InChIKey is VBAOZEFEBQQUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c20-16-6-4-15(5-7-16)19(25)22-10-8-18(24)23-13-14-2-1-3-17(12-14)26-11-9-21/h1-7,12H,8,10-11,13H2,(H,22,25)(H,23,24).
What are the key properties of 4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide has a molecular weight of 416.28 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 86946585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).