4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride

C26H30BrClN2O4 — CID 11364861

IUPAC4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride
SMILESCOc1ccc(CNC(=O)c2ccc(COc3ccc(Br)cc3CN(C)C)cc2)cc1OC.Cl
InChIInChI=1S/C26H29BrN2O4.ClH/c1-29(2)16-21-14-22(27)10-12-23(21)33-17-18-5-8-20(9-6-18)26(30)28-15-19-7-11-24(31-3)25(13-19)32-4;/h5-14H,15-17H2,1-4H3,(H,28,30);1H
InChIKeyVPJJRHOQVISOED-UHFFFAOYSA-N
MW549.89 g/mol
LogP5.46
Rot. Bonds10

About 4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride

4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride (PubChem CID 11364861) has the molecular formula C26H30BrClN2O4 and a molecular weight of 549.89 g/mol. Its IUPAC name is 4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride
PubChem CID11364861
Molecular FormulaC26H30BrClN2O4
Molecular Weight549.89 g/mol
Exact Mass548.11
IUPAC Name4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride
SMILESCOc1ccc(CNC(=O)c2ccc(COc3ccc(Br)cc3CN(C)C)cc2)cc1OC.Cl
InChIInChI=1S/C26H29BrN2O4.ClH/c1-29(2)16-21-14-22(27)10-12-23(21)33-17-18-5-8-20(9-6-18)26(30)28-15-19-7-11-24(31-3)25(13-19)32-4;/h5-14H,15-17H2,1-4H3,(H,28,30);1H
InChIKeyVPJJRHOQVISOED-UHFFFAOYSA-N
XLogP5.46
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-bromophenyl)methoxy]-N-[[4-(ethylcarbamoyl)phenyl]methyl]-3-methoxybenzamide
CID 112832760
N-[(3,4-dimethoxyphenyl)methyl]-4-(phenoxymethyl)benzamide
CID 112789277
[4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 11203955
4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
CID 86878304
N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
CID 107023018
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
4-(2-amino-2-oxoethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxybenzamide
CID 9082611
4-chloro-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]benzamide
CID 55745020
3-fluoro-4-methoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzamide
CID 8756994
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
N-[2-[[2-(4-bromophenyl)acetyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 108935130

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride?
The IUPAC name of 4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride (CID 11364861) is 4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride?
The canonical SMILES for 4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride is COc1ccc(CNC(=O)c2ccc(COc3ccc(Br)cc3CN(C)C)cc2)cc1OC.Cl.
What is the InChIKey of 4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride?
The InChIKey is VPJJRHOQVISOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O4.ClH/c1-29(2)16-21-14-22(27)10-12-23(21)33-17-18-5-8-20(9-6-18)26(30)28-15-19-7-11-24(31-3)25(13-19)32-4;/h5-14H,15-17H2,1-4H3,(H,28,30);1H.
What are the key properties of 4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride?
4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride has a molecular weight of 549.89 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride is sourced from PubChem (CID 11364861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).