2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide

C18H26ClNO4 — CID 163995912

IUPAC2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide
SMILESCCCC[C@H](C)CN(CCC)C(=O)C(=O)c1ccc(O)c(O)c1Cl
InChIInChI=1S/C18H26ClNO4/c1-4-6-7-12(3)11-20(10-5-2)18(24)16(22)13-8-9-14(21)17(23)15(13)19/h8-9,12,21,23H,4-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyUERHSZAPRMDNDF-LBPRGKRZSA-N
MW355.86 g/mol
LogP4.00
Rot. Bonds9

About 2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide

2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide (PubChem CID 163995912) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is 2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide.

Molecular Properties

Compound Name2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide
PubChem CID163995912
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide
SMILESCCCC[C@H](C)CN(CCC)C(=O)C(=O)c1ccc(O)c(O)c1Cl
InChIInChI=1S/C18H26ClNO4/c1-4-6-7-12(3)11-20(10-5-2)18(24)16(22)13-8-9-14(21)17(23)15(13)19/h8-9,12,21,23H,4-7,10-11H2,1-3H3/t12-/m0/s1
InChIKeyUERHSZAPRMDNDF-LBPRGKRZSA-N
XLogP4.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(dimethylamino)ethyl]-3,4-dihydroxybenzamide
CID 142493989
2-chloro-N-ethyl-3,4-dihydroxybenzamide
CID 131977281
(2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one
CID 169491949
2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide
CID 118549329
N-(5-chloro-2-hydroxyphenyl)-N',N'-dipropyloxamide
CID 108519738
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
4-hydroxybenzoic acid;3-methylheptane
CID 66663294
2-oxo-N,N-dipropyl-2-pyridin-4-ylacetamide
CID 12025004
diphenylmethanone;3-methylheptane
CID 174880774
1-(2,4-dihydroxy-3-methylphenyl)pentan-1-one
CID 131700078
N-(2-amino-2-oxoethyl)-N-butyl-2,3-dihydroxybenzamide
CID 114344176
3,5-dichloro-N,N-bis(2-ethylhexyl)-2-hydroxybenzamide
CID 166025778

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide?
The IUPAC name of 2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide (CID 163995912) is 2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide.
What is the SMILES notation for 2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide?
The canonical SMILES for 2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide is CCCC[C@H](C)CN(CCC)C(=O)C(=O)c1ccc(O)c(O)c1Cl.
What is the InChIKey of 2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide?
The InChIKey is UERHSZAPRMDNDF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-4-6-7-12(3)11-20(10-5-2)18(24)16(22)13-8-9-14(21)17(23)15(13)19/h8-9,12,21,23H,4-7,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide?
2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide has a molecular weight of 355.86 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,4-dihydroxyphenyl)-N-[(2S)-2-methylhexyl]-2-oxo-N-propylacetamide is sourced from PubChem (CID 163995912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).