3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide

C31H33ClF3N3O4 — CID 162559530

IUPAC3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide
SMILES[H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCCCCCCl)ccc3C(F)(F)F)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C31H33ClF3N3O4/c32-11-3-1-2-4-13-40-15-16-41-14-12-38-30(39)20-5-10-26(31(33,34)35)25(17-20)29-23-8-6-21(36)18-27(23)42-28-19-22(37)7-9-24(28)29/h5-10,17-19,36H,1-4,11-16,37H2,(H,38,39)/b36-21+
InChIKeySDZVIAPAQMBFKF-QLQYKETESA-N
MW604.07 g/mol
LogP6.85
Rot. Bonds14

About 3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide

3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 162559530) has the molecular formula C31H33ClF3N3O4 and a molecular weight of 604.07 g/mol. Its IUPAC name is 3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID162559530
Molecular FormulaC31H33ClF3N3O4
Molecular Weight604.07 g/mol
Exact Mass603.21
IUPAC Name3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide
SMILES[H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCCCCCCl)ccc3C(F)(F)F)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C31H33ClF3N3O4/c32-11-3-1-2-4-13-40-15-16-41-14-12-38-30(39)20-5-10-26(31(33,34)35)25(17-20)29-23-8-6-21(36)18-27(23)42-28-19-22(37)7-9-24(28)29/h5-10,17-19,36H,1-4,11-16,37H2,(H,38,39)/b36-21+
InChIKeySDZVIAPAQMBFKF-QLQYKETESA-N
XLogP6.85
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.07
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3-amino-6-dimethylazaniumylidenexanthen-9-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]phenyl]methanolate
CID 86305256
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
CID 142932763
5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89333832
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
CID 102440671
2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide
CID 139488824
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
N-[2-[2-(7-chloroheptoxy)ethoxy]ethyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 102440670
2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
CID 166713132
2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
CID 160884186
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide (CID 162559530) is 3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide is [H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCCCCCCl)ccc3C(F)(F)F)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is SDZVIAPAQMBFKF-QLQYKETESA-N. The full InChI is InChI=1S/C31H33ClF3N3O4/c32-11-3-1-2-4-13-40-15-16-41-14-12-38-30(39)20-5-10-26(31(33,34)35)25(17-20)29-23-8-6-21(36)18-27(23)42-28-19-22(37)7-9-24(28)29/h5-10,17-19,36H,1-4,11-16,37H2,(H,38,39)/b36-21+.
What are the key properties of 3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide?
3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 604.07 g/mol, XLogP of 6.85, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162559530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).