3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide

C23H30BrN3O3 — CID 55727960

IUPAC3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)NCc2ccc(CN3CCN(C)CC3)cc2)cc1OC
InChIInChI=1S/C23H30BrN3O3/c1-4-30-22-20(24)13-19(14-21(22)29-3)23(28)25-15-17-5-7-18(8-6-17)16-27-11-9-26(2)10-12-27/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,25,28)
InChIKeyDIUZIMGSIOVJOT-UHFFFAOYSA-N
MW476.42 g/mol
LogP3.53
Rot. Bonds8

About 3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide

3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide (PubChem CID 55727960) has the molecular formula C23H30BrN3O3 and a molecular weight of 476.42 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
PubChem CID55727960
Molecular FormulaC23H30BrN3O3
Molecular Weight476.42 g/mol
Exact Mass475.15
IUPAC Name3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
SMILESCCOc1c(Br)cc(C(=O)NCc2ccc(CN3CCN(C)CC3)cc2)cc1OC
InChIInChI=1S/C23H30BrN3O3/c1-4-30-22-20(24)13-19(14-21(22)29-3)23(28)25-15-17-5-7-18(8-6-17)16-27-11-9-26(2)10-12-27/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,25,28)
InChIKeyDIUZIMGSIOVJOT-UHFFFAOYSA-N
XLogP3.53
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-ethoxy-5-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916758
N-benzyl-3-bromo-4-ethoxy-5-methoxybenzamide
CID 5008946
3-bromo-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-ethoxy-5-methoxybenzamide
CID 31449455
3,4,5-trimethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 27890450
3-bromo-5-ethoxy-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 7916792
3-bromo-5-ethoxy-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 7959624
3-bromo-N-[(4-fluorophenyl)methyl]-5-methoxy-4-propoxybenzamide
CID 7935461
3-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-(pyridin-4-ylmethoxy)benzamide
CID 55840971
N-benzyl-3-bromo-4,5-dimethoxybenzamide
CID 1008056
3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33133847
3-bromo-4-ethoxy-5-methoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]benzamide
CID 55620797
3-bromo-4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-5-methoxybenzamide
CID 7935341

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide (CID 55727960) is 3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide is CCOc1c(Br)cc(C(=O)NCc2ccc(CN3CCN(C)CC3)cc2)cc1OC.
What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide?
The InChIKey is DIUZIMGSIOVJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O3/c1-4-30-22-20(24)13-19(14-21(22)29-3)23(28)25-15-17-5-7-18(8-6-17)16-27-11-9-26(2)10-12-27/h5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,25,28).
What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide?
3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide has a molecular weight of 476.42 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-5-methoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 55727960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).