2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide

C26H27BrFN3O2 — CID 118069848

IUPAC2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide
SMILESCc1ccc2c(c1)c1cc(Br)ccc1n2CC(F)CNc1ccc(OCC(=O)N(C)C)cc1
InChIInChI=1S/C26H27BrFN3O2/c1-17-4-10-24-22(12-17)23-13-18(27)5-11-25(23)31(24)15-19(28)14-29-20-6-8-21(9-7-20)33-16-26(32)30(2)3/h4-13,19,29H,14-16H2,1-3H3
InChIKeyPULUZCPNBHSFSQ-UHFFFAOYSA-N
MW512.42 g/mol
LogP5.78
Rot. Bonds8

About 2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide

2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide (PubChem CID 118069848) has the molecular formula C26H27BrFN3O2 and a molecular weight of 512.42 g/mol. Its IUPAC name is 2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide
PubChem CID118069848
Molecular FormulaC26H27BrFN3O2
Molecular Weight512.42 g/mol
Exact Mass511.13
IUPAC Name2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide
SMILESCc1ccc2c(c1)c1cc(Br)ccc1n2CC(F)CNc1ccc(OCC(=O)N(C)C)cc1
InChIInChI=1S/C26H27BrFN3O2/c1-17-4-10-24-22(12-17)23-13-18(27)5-11-25(23)31(24)15-19(28)14-29-20-6-8-21(9-7-20)33-16-26(32)30(2)3/h4-13,19,29H,14-16H2,1-3H3
InChIKeyPULUZCPNBHSFSQ-UHFFFAOYSA-N
XLogP5.78
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane
CID 158522948
N-[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]-6-methoxypyridin-2-amine
CID 71254229
3,6-dibromo-9-(2-fluoro-3-phenoxypropyl)carbazole
CID 52916775
2-[3-[[(6-bromoquinazolin-4-yl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 87021134
2-(3-bromophenyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]acetamide
CID 60616164
2-(4-bromophenoxy)-N-(2,4-dimethylphenyl)-N-methylacetamide
CID 60537657
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3,3-dimethylbutanamide
CID 32943486
N,N-dimethyl-2-[4-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenoxy]acetamide
CID 30860081
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-methylpropanamide
CID 32943144
N-benzyl-2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]sulfanylphenoxy]acetamide
CID 58065850
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline
CID 91116866

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide (CID 118069848) is 2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide is Cc1ccc2c(c1)c1cc(Br)ccc1n2CC(F)CNc1ccc(OCC(=O)N(C)C)cc1.
What is the InChIKey of 2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide?
The InChIKey is PULUZCPNBHSFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrFN3O2/c1-17-4-10-24-22(12-17)23-13-18(27)5-11-25(23)31(24)15-19(28)14-29-20-6-8-21(9-7-20)33-16-26(32)30(2)3/h4-13,19,29H,14-16H2,1-3H3.
What are the key properties of 2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide?
2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide has a molecular weight of 512.42 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3-bromo-6-methylcarbazol-9-yl)-2-fluoropropyl]amino]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 118069848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).