N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide

C23H25BrN2O2 — CID 118592487

IUPACN-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide
SMILESC=C(N)N(C)C(=O)C1(C)c2cc(Br)ccc2OC12CCc1ccccc1CC2
InChIInChI=1S/C23H25BrN2O2/c1-15(25)26(3)21(27)22(2)19-14-18(24)8-9-20(19)28-23(22)12-10-16-6-4-5-7-17(16)11-13-23/h4-9,14H,1,10-13,25H2,2-3H3
InChIKeyFNNPVHHESVKCFT-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.31
Rot. Bonds2

About N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide

N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide (PubChem CID 118592487) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide.

Molecular Properties

Compound NameN-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide
PubChem CID118592487
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC NameN-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide
SMILESC=C(N)N(C)C(=O)C1(C)c2cc(Br)ccc2OC12CCc1ccccc1CC2
InChIInChI=1S/C23H25BrN2O2/c1-15(25)26(3)21(27)22(2)19-14-18(24)8-9-20(19)28-23(22)12-10-16-6-4-5-7-17(16)11-13-23/h4-9,14H,1,10-13,25H2,2-3H3
InChIKeyFNNPVHHESVKCFT-UHFFFAOYSA-N
XLogP4.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 59766462

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide?
The IUPAC name of N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide (CID 118592487) is N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide.
What is the SMILES notation for N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide?
The canonical SMILES for N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide is C=C(N)N(C)C(=O)C1(C)c2cc(Br)ccc2OC12CCc1ccccc1CC2.
What is the InChIKey of N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide?
The InChIKey is FNNPVHHESVKCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c1-15(25)26(3)21(27)22(2)19-14-18(24)8-9-20(19)28-23(22)12-10-16-6-4-5-7-17(16)11-13-23/h4-9,14H,1,10-13,25H2,2-3H3.
What are the key properties of N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide?
N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide has a molecular weight of 441.37 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethenyl)-5-bromo-N,3-dimethylspiro[1-benzofuran-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-3-carboxamide is sourced from PubChem (CID 118592487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).