2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride

C29H29Cl2F2N3O3 — CID 160740730

IUPAC2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CCOc1ccc(NC(=O)c2ccc(OCC[NH3+])c(-c3ccc(F)cc3)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C29H27F2N3O3.2ClH/c30-22-6-1-19(2-7-22)25-17-21(5-11-27(25)36-15-13-32)29(35)34-24-10-12-28(37-16-14-33)26(18-24)20-3-8-23(31)9-4-20;;/h1-12,17-18H,13-16,32-33H2,(H,34,35);2*1H
InChIKeyRVNUMDIBLPXRBB-UHFFFAOYSA-N
MW576.47 g/mol
LogP-2.20
Rot. Bonds10

About 2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride

2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride (PubChem CID 160740730) has the molecular formula C29H29Cl2F2N3O3 and a molecular weight of 576.47 g/mol. Its IUPAC name is 2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride.

Molecular Properties

Compound Name2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride
PubChem CID160740730
Molecular FormulaC29H29Cl2F2N3O3
Molecular Weight576.47 g/mol
Exact Mass575.16
IUPAC Name2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CCOc1ccc(NC(=O)c2ccc(OCC[NH3+])c(-c3ccc(F)cc3)c2)cc1-c1ccc(F)cc1
InChIInChI=1S/C29H27F2N3O3.2ClH/c30-22-6-1-19(2-7-22)25-17-21(5-11-27(25)36-15-13-32)29(35)34-24-10-12-28(37-16-14-33)26(18-24)20-3-8-23(31)9-4-20;;/h1-12,17-18H,13-16,32-33H2,(H,34,35);2*1H
InChIKeyRVNUMDIBLPXRBB-UHFFFAOYSA-N
XLogP-2.20
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.47
LogP ≤ 5-2.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[4-[[4-(2-carbamoyloxyethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethyl]carbamate
CID 122623244
4-(2-aminoethoxy)-N-[3-(4-chloro-2-fluorophenyl)phenyl]-3-(4-fluorophenyl)benzamide;hydrochloride
CID 155525382
4-(2-aminoethoxy)-3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)phenyl]benzamide;hydrochloride
CID 155527922
3-(3,4-difluorophenyl)-4-(2-hydroxyethoxy)-N-[4-(2-hydroxyethoxy)-3-(4-methylphenyl)phenyl]benzamide;3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;3-(4-fluorophenyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 161001458
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634556
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634551
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155562257
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155545471
N-[4-(2-aminoethoxy)-3-(1H-pyrazol-5-yl)phenyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 71159323
N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 155548404

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride?
The IUPAC name of 2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride (CID 160740730) is 2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride.
What is the SMILES notation for 2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride?
The canonical SMILES for 2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride is [Cl-].[Cl-].[NH3+]CCOc1ccc(NC(=O)c2ccc(OCC[NH3+])c(-c3ccc(F)cc3)c2)cc1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride?
The InChIKey is RVNUMDIBLPXRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O3.2ClH/c30-22-6-1-19(2-7-22)25-17-21(5-11-27(25)36-15-13-32)29(35)34-24-10-12-28(37-16-14-33)26(18-24)20-3-8-23(31)9-4-20;;/h1-12,17-18H,13-16,32-33H2,(H,34,35);2*1H.
What are the key properties of 2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride?
2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride has a molecular weight of 576.47 g/mol, XLogP of -2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-azaniumylethoxy)-3-(4-fluorophenyl)benzoyl]amino]-2-(4-fluorophenyl)phenoxy]ethylazanium dichloride is sourced from PubChem (CID 160740730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).