4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide

C18H16BrNO3 — CID 86878304

IUPAC4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
SMILESC#CCOc1cc(CNC(=O)c2ccc(Br)cc2)ccc1OC
InChIInChI=1S/C18H16BrNO3/c1-3-10-23-17-11-13(4-9-16(17)22-2)12-20-18(21)14-5-7-15(19)8-6-14/h1,4-9,11H,10,12H2,2H3,(H,20,21)
InChIKeyFCEFRAOTOYCZFM-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.40
Rot. Bonds6

About 4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide

4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide (PubChem CID 86878304) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
PubChem CID86878304
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
SMILESC#CCOc1cc(CNC(=O)c2ccc(Br)cc2)ccc1OC
InChIInChI=1S/C18H16BrNO3/c1-3-10-23-17-11-13(4-9-16(17)22-2)12-20-18(21)14-5-7-15(19)8-6-14/h1,4-9,11H,10,12H2,2H3,(H,20,21)
InChIKeyFCEFRAOTOYCZFM-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412067
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 86878265
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
CID 86890468
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-amino-N-[(4-bromophenyl)methyl]-3-methoxybenzamide
CID 104782310
4-bromo-N-[3-[(4-ethoxy-3-methoxyphenyl)methylamino]-3-oxopropyl]benzamide
CID 55659925
4-[(4-bromophenyl)methoxy]-N-[[4-(ethylcarbamoyl)phenyl]methyl]-3-methoxybenzamide
CID 112832760
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198
4-[[4-bromo-2-[(dimethylamino)methyl]phenoxy]methyl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide;hydrochloride
CID 11364861
N-[2-[[2-(4-bromophenyl)acetyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 108935130

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide?
The IUPAC name of 4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide (CID 86878304) is 4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide is C#CCOc1cc(CNC(=O)c2ccc(Br)cc2)ccc1OC.
What is the InChIKey of 4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide?
The InChIKey is FCEFRAOTOYCZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-3-10-23-17-11-13(4-9-16(17)22-2)12-20-18(21)14-5-7-15(19)8-6-14/h1,4-9,11H,10,12H2,2H3,(H,20,21).
What are the key properties of 4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide?
4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide has a molecular weight of 374.23 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide is sourced from PubChem (CID 86878304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).