N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide

C27H25Cl3N2O4 — CID 143603431

IUPACN-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide
SMILESCc1cc2c(-c3c(Cl)c(Cl)c(C)c(Cl)c3C(=O)NCCN)c3cc(C)c(=O)c(C)c-3oc2c(C)c1O
InChIInChI=1S/C27H25Cl3N2O4/c1-10-8-15-17(18-19(27(35)32-7-6-31)20(28)12(3)21(29)22(18)30)16-9-11(2)24(34)14(5)26(16)36-25(15)13(4)23(10)33/h8-9,33H,6-7,31H2,1-5H3,(H,32,35)
InChIKeyOPMJVHLCFAKEKC-UHFFFAOYSA-N
MW547.87 g/mol
LogP6.46
Rot. Bonds4

About N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide

N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide (PubChem CID 143603431) has the molecular formula C27H25Cl3N2O4 and a molecular weight of 547.87 g/mol. Its IUPAC name is N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide
PubChem CID143603431
Molecular FormulaC27H25Cl3N2O4
Molecular Weight547.87 g/mol
Exact Mass546.09
IUPAC NameN-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide
SMILESCc1cc2c(-c3c(Cl)c(Cl)c(C)c(Cl)c3C(=O)NCCN)c3cc(C)c(=O)c(C)c-3oc2c(C)c1O
InChIInChI=1S/C27H25Cl3N2O4/c1-10-8-15-17(18-19(27(35)32-7-6-31)20(28)12(3)21(29)22(18)30)16-9-11(2)24(34)14(5)26(16)36-25(15)13(4)23(10)33/h8-9,33H,6-7,31H2,1-5H3,(H,32,35)
InChIKeyOPMJVHLCFAKEKC-UHFFFAOYSA-N
XLogP6.46
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-2,4,5,7,9-pentamethylxanthen-3-one
CID 170609320
ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid
CID 170607515
6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one
CID 135298546
2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid
CID 87244217
4-(4,5-dichloro-3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)-6-(formamidomethylidene)cyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 56625646
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
disodium;2,3,4,5-tetrachloro-6-(2,7-di(125I)iodo-4,5-diiodo-3-oxido-6-oxoxanthen-9-yl)(125I2)benzoate
CID 134156299
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
N-(2-aminoethyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103400298
N-(4-aminobutyl)-5-chloro-2-methylbenzamide
CID 82883578
N-(2-aminoethyl)-2,4,6-trichloropyridine-3-carboxamide
CID 86720558
N-(2-aminoethyl)-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]benzamide
CID 176902335

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide?
The IUPAC name of N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide (CID 143603431) is N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide.
What is the SMILES notation for N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide?
The canonical SMILES for N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide is Cc1cc2c(-c3c(Cl)c(Cl)c(C)c(Cl)c3C(=O)NCCN)c3cc(C)c(=O)c(C)c-3oc2c(C)c1O.
What is the InChIKey of N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide?
The InChIKey is OPMJVHLCFAKEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3N2O4/c1-10-8-15-17(18-19(27(35)32-7-6-31)20(28)12(3)21(29)22(18)30)16-9-11(2)24(34)14(5)26(16)36-25(15)13(4)23(10)33/h8-9,33H,6-7,31H2,1-5H3,(H,32,35).
What are the key properties of N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide?
N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide has a molecular weight of 547.87 g/mol, XLogP of 6.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2,4,5-trichloro-6-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)-3-methylbenzamide is sourced from PubChem (CID 143603431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).