2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide

C18H18Cl3N3O3 — CID 112824262

IUPAC2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C18H18Cl3N3O3/c1-9(2)23-18(27)24-11-5-3-10(4-6-11)8-22-17(26)14-15(21)12(19)7-13(20)16(14)25/h3-7,9,25H,8H2,1-2H3,(H,22,26)(H2,23,24,27)
InChIKeyALSOAHRHTGFTMA-UHFFFAOYSA-N
MW430.72 g/mol
LogP4.81
Rot. Bonds5

About 2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide

2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide (PubChem CID 112824262) has the molecular formula C18H18Cl3N3O3 and a molecular weight of 430.72 g/mol. Its IUPAC name is 2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
PubChem CID112824262
Molecular FormulaC18H18Cl3N3O3
Molecular Weight430.72 g/mol
Exact Mass429.04
IUPAC Name2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C18H18Cl3N3O3/c1-9(2)23-18(27)24-11-5-3-10(4-6-11)8-22-17(26)14-15(21)12(19)7-13(20)16(14)25/h3-7,9,25H,8H2,1-2H3,(H,22,26)(H2,23,24,27)
InChIKeyALSOAHRHTGFTMA-UHFFFAOYSA-N
XLogP4.81
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.72
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-trichloro-6-hydroxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 112820912
4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46456497
2,3,5-trichloro-N-[[4-(diethylcarbamoyl)phenyl]methyl]-6-hydroxybenzamide
CID 112821498
2,3,5-trichloro-6-hydroxy-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 112842813
4-amino-5-chloro-2-methoxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119730378
4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119293093
2,4-dichloro-N-[2-oxo-2-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]ethyl]benzamide
CID 46464704
1-[4-[[(3,4-dichlorophenyl)methylsulfonylamino]methyl]phenyl]-3-propan-2-ylurea
CID 56581852
1-[4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111198370
2-(2,5-dichlorophenyl)sulfanyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 55838406
2-amino-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide;hydrochloride
CID 119293088
N-[(4-cyanophenyl)methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 60506191

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
The IUPAC name of 2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide (CID 112824262) is 2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
The canonical SMILES for 2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide is CC(C)NC(=O)Nc1ccc(CNC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)cc1.
What is the InChIKey of 2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
The InChIKey is ALSOAHRHTGFTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3O3/c1-9(2)23-18(27)24-11-5-3-10(4-6-11)8-22-17(26)14-15(21)12(19)7-13(20)16(14)25/h3-7,9,25H,8H2,1-2H3,(H,22,26)(H2,23,24,27).
What are the key properties of 2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide has a molecular weight of 430.72 g/mol, XLogP of 4.81, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-hydroxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 112824262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).