N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide

C23H26BrNO4 — CID 16757309

IUPACN-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide
SMILESCC#CC(=O)N(CCCc1cc(OC)c(OC)cc1Br)Cc1ccc(OC)cc1
InChIInChI=1S/C23H26BrNO4/c1-5-7-23(26)25(16-17-9-11-19(27-2)12-10-17)13-6-8-18-14-21(28-3)22(29-4)15-20(18)24/h9-12,14-15H,6,8,13,16H2,1-4H3
InChIKeyHUEXCHQPJKDBJT-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.46
Rot. Bonds9

About N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide

N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide (PubChem CID 16757309) has the molecular formula C23H26BrNO4 and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide
PubChem CID16757309
Molecular FormulaC23H26BrNO4
Molecular Weight460.37 g/mol
Exact Mass459.10
IUPAC NameN-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide
SMILESCC#CC(=O)N(CCCc1cc(OC)c(OC)cc1Br)Cc1ccc(OC)cc1
InChIInChI=1S/C23H26BrNO4/c1-5-7-23(26)25(16-17-9-11-19(27-2)12-10-17)13-6-8-18-14-21(28-3)22(29-4)15-20(18)24/h9-12,14-15H,6,8,13,16H2,1-4H3
InChIKeyHUEXCHQPJKDBJT-UHFFFAOYSA-N
XLogP4.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

DL-6'-Bromolaudanosine
CID 271325
1-[2-(2-bromo-4,5-dimethoxy-phenyl)-acetyl]-2-phenyl-2,3-dihydro-1H-pyridin-4-one
CID 46834941
N-benzyl-2-{5-bromo-4-[(isobutylamino)methyl]-2-methoxyphenoxy}acetamide
CID 979927
N-[4-(benzyloxy)-2-bromo-5-methoxybenzyl]-1-propanamine hydrochloride
CID 2978812
N-(3,4-dimethoxybenzyl)-N-(3-(4-methoxyphenyl)-4-methylpentyl)acetamide
CID 3841962
2-{5-bromo-2-methoxy-4-[(propylamino)methyl]phenoxy}-N-(2-phenylethyl)acetamide
CID 7027057
4-[(2-Bromo-5-methoxyphenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
CID 134150839
N-(2-Bromo-5-hydroxy-4-methoxybenzyl)-N-(2-(4-hydroxyphenyl)ethyl)formamide
CID 10883406
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 1043062
2-(2-Bromo-4,5-dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)acetamide
CID 288413
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-methoxybenzyl)-2-propenamide
CID 1481501
N-[1-(2-bromo-4,5-dimethoxyphenyl)ethyl]benzamide
CID 4690123

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide?
The IUPAC name of N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide (CID 16757309) is N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide.
What is the SMILES notation for N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide?
The canonical SMILES for N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide is CC#CC(=O)N(CCCc1cc(OC)c(OC)cc1Br)Cc1ccc(OC)cc1.
What is the InChIKey of N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide?
The InChIKey is HUEXCHQPJKDBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO4/c1-5-7-23(26)25(16-17-9-11-19(27-2)12-10-17)13-6-8-18-14-21(28-3)22(29-4)15-20(18)24/h9-12,14-15H,6,8,13,16H2,1-4H3.
What are the key properties of N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide?
N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide has a molecular weight of 460.37 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide is sourced from PubChem (CID 16757309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).