N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide

C21H28BrClN2O3 — CID 21343966

IUPACN-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(Cl)c(NC(=O)C(Br)C2CCCCC2)cc1O)C1CCCCC1
InChIInChI=1S/C21H28BrClN2O3/c22-19(13-7-3-1-4-8-13)21(28)24-16-12-18(26)17(11-15(16)23)25-20(27)14-9-5-2-6-10-14/h11-14,19,26H,1-10H2,(H,24,28)(H,25,27)
InChIKeyPSTQFEDGLOUFFM-UHFFFAOYSA-N
MW471.82 g/mol
LogP5.85
Rot. Bonds5

About N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide

N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide (PubChem CID 21343966) has the molecular formula C21H28BrClN2O3 and a molecular weight of 471.82 g/mol. Its IUPAC name is N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide
PubChem CID21343966
Molecular FormulaC21H28BrClN2O3
Molecular Weight471.82 g/mol
Exact Mass470.10
IUPAC NameN-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(Cl)c(NC(=O)C(Br)C2CCCCC2)cc1O)C1CCCCC1
InChIInChI=1S/C21H28BrClN2O3/c22-19(13-7-3-1-4-8-13)21(28)24-16-12-18(26)17(11-15(16)23)25-20(27)14-9-5-2-6-10-14/h11-14,19,26H,1-10H2,(H,24,28)(H,25,27)
InChIKeyPSTQFEDGLOUFFM-UHFFFAOYSA-N
XLogP5.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.82
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide (CID 21343966) is N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide is O=C(Nc1cc(Cl)c(NC(=O)C(Br)C2CCCCC2)cc1O)C1CCCCC1.
What is the InChIKey of N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide?
The InChIKey is PSTQFEDGLOUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrClN2O3/c22-19(13-7-3-1-4-8-13)21(28)24-16-12-18(26)17(11-15(16)23)25-20(27)14-9-5-2-6-10-14/h11-14,19,26H,1-10H2,(H,24,28)(H,25,27).
What are the key properties of N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide?
N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide has a molecular weight of 471.82 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-bromo-2-cyclohexylacetyl)amino]-5-chloro-2-hydroxyphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 21343966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).