3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide

C26H28ClFN2O3 — CID 17058200

IUPAC3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc(CNc2cccc(C(=O)NCC(C)C)c2)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C26H28ClFN2O3/c1-17(2)14-30-26(31)18-6-4-8-22(12-18)29-15-19-7-5-9-24(32-3)25(19)33-16-20-10-11-21(28)13-23(20)27/h4-13,17,29H,14-16H2,1-3H3,(H,30,31)
InChIKeyNYYWIHRNCCCWQO-UHFFFAOYSA-N
MW470.97 g/mol
LogP6.06
Rot. Bonds10

About 3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide

3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide (PubChem CID 17058200) has the molecular formula C26H28ClFN2O3 and a molecular weight of 470.97 g/mol. Its IUPAC name is 3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
PubChem CID17058200
Molecular FormulaC26H28ClFN2O3
Molecular Weight470.97 g/mol
Exact Mass470.18
IUPAC Name3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide
SMILESCOc1cccc(CNc2cccc(C(=O)NCC(C)C)c2)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C26H28ClFN2O3/c1-17(2)14-30-26(31)18-6-4-8-22(12-18)29-15-19-7-5-9-24(32-3)25(19)33-16-20-10-11-21(28)13-23(20)27/h4-13,17,29H,14-16H2,1-3H3,(H,30,31)
InChIKeyNYYWIHRNCCCWQO-UHFFFAOYSA-N
XLogP6.06
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]-N-(2-methylpropyl)benzamide
CID 17058003
3-[[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylamino]-N-(2-methylpropyl)benzamide
CID 17058010
4-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058448
3-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-N-(2-methylpropyl)benzamide
CID 17058190
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4716969
(1S)-2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
CID 29187906
4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056771
2-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17056706
(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 29187859
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclooctanamine
CID 17056803
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17056749
2-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 60904969

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide (CID 17058200) is 3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide is COc1cccc(CNc2cccc(C(=O)NCC(C)C)c2)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide?
The InChIKey is NYYWIHRNCCCWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O3/c1-17(2)14-30-26(31)18-6-4-8-22(12-18)29-15-19-7-5-9-24(32-3)25(19)33-16-20-10-11-21(28)13-23(20)27/h4-13,17,29H,14-16H2,1-3H3,(H,30,31).
What are the key properties of 3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide?
3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 470.97 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 17058200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).