3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide

C22H29BrN2O3 — CID 55337317

IUPAC3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)NCC(Cc2ccccc2)N(C)C)cc1OC
InChIInChI=1S/C22H29BrN2O3/c1-5-11-28-21-19(23)13-17(14-20(21)27-4)22(26)24-15-18(25(2)3)12-16-9-7-6-8-10-16/h6-10,13-14,18H,5,11-12,15H2,1-4H3,(H,24,26)
InChIKeyLYGCDWPKEXTOOF-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.15
Rot. Bonds10

About 3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide

3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide (PubChem CID 55337317) has the molecular formula C22H29BrN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide
PubChem CID55337317
Molecular FormulaC22H29BrN2O3
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC Name3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)NCC(Cc2ccccc2)N(C)C)cc1OC
InChIInChI=1S/C22H29BrN2O3/c1-5-11-28-21-19(23)13-17(14-20(21)27-4)22(26)24-15-18(25(2)3)12-16-9-7-6-8-10-16/h6-10,13-14,18H,5,11-12,15H2,1-4H3,(H,24,26)
InChIKeyLYGCDWPKEXTOOF-UHFFFAOYSA-N
XLogP4.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)-3-phenylpropyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 55450378
3-bromo-5-methoxy-N-phenyl-4-propoxybenzamide
CID 3931758
3-bromo-5-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-propoxybenzamide
CID 55717157
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
3-bromo-N-butyl-5-methoxy-4-propoxybenzamide
CID 18106222
3-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 8869293
3-bromo-N-[(4-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 7935461
3-bromo-5-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-propoxybenzamide
CID 40896926
N-benzyl-3-bromo-4,5-dimethoxybenzamide
CID 1008056
N-[2-(dimethylamino)-3-phenylpropyl]-3-methoxynaphthalene-2-carboxamide
CID 18109898
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
N-(2-amino-2-phenylethyl)-3-bromo-4-ethoxy-5-methoxybenzamide
CID 119527394

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide?
The IUPAC name of 3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide (CID 55337317) is 3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide?
The canonical SMILES for 3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide is CCCOc1c(Br)cc(C(=O)NCC(Cc2ccccc2)N(C)C)cc1OC.
What is the InChIKey of 3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide?
The InChIKey is LYGCDWPKEXTOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O3/c1-5-11-28-21-19(23)13-17(14-20(21)27-4)22(26)24-15-18(25(2)3)12-16-9-7-6-8-10-16/h6-10,13-14,18H,5,11-12,15H2,1-4H3,(H,24,26).
What are the key properties of 3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide?
3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide has a molecular weight of 449.39 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(dimethylamino)-3-phenylpropyl]-5-methoxy-4-propoxybenzamide is sourced from PubChem (CID 55337317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).