N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide

C22H27ClN2O5 — CID 164677114

IUPACN-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide
SMILESCOc1cc(NC(=O)C(C)(C)C)c(-c2cc(C)c(O)c(Cl)c2NC(C)=O)cc1OC
InChIInChI=1S/C22H27ClN2O5/c1-11-8-14(19(24-12(2)26)18(23)20(11)27)13-9-16(29-6)17(30-7)10-15(13)25-21(28)22(3,4)5/h8-10,27H,1-7H3,(H,24,26)(H,25,28)
InChIKeyCCDARRUBQVALTE-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.98
Rot. Bonds5

About N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide

N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide (PubChem CID 164677114) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide
PubChem CID164677114
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC NameN-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide
SMILESCOc1cc(NC(=O)C(C)(C)C)c(-c2cc(C)c(O)c(Cl)c2NC(C)=O)cc1OC
InChIInChI=1S/C22H27ClN2O5/c1-11-8-14(19(24-12(2)26)18(23)20(11)27)13-9-16(29-6)17(30-7)10-15(13)25-21(28)22(3,4)5/h8-10,27H,1-7H3,(H,24,26)(H,25,28)
InChIKeyCCDARRUBQVALTE-UHFFFAOYSA-N
XLogP4.98
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 6926632
N-[3-(2,2-dimethylpropanoylamino)-2,4,5-trimethoxyphenyl]-2,2-dimethylpropanamide
CID 15205514
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552
N-(2-chloro-4,5-dimethoxyphenyl)-2-methyl-2-(methylamino)propanamide
CID 62836762
N-(2-chloro-3-formyl-4,6-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 15710031
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
N-(5-chloro-2-methoxy-4-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 115178540
N-(3,5-dichloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 103891250
N-(2-amino-2-methylpropyl)-2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzamide
CID 119630528
N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]-2,2-dimethylpropanamide
CID 112989711
2-amino-N-(4,5-dimethoxy-2-methylphenyl)-2-methylbutanamide
CID 79796473

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide (CID 164677114) is N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide is COc1cc(NC(=O)C(C)(C)C)c(-c2cc(C)c(O)c(Cl)c2NC(C)=O)cc1OC.
What is the InChIKey of N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide?
The InChIKey is CCDARRUBQVALTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-11-8-14(19(24-12(2)26)18(23)20(11)27)13-9-16(29-6)17(30-7)10-15(13)25-21(28)22(3,4)5/h8-10,27H,1-7H3,(H,24,26)(H,25,28).
What are the key properties of N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide?
N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 434.92 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-acetamido-3-chloro-4-hydroxy-5-methylphenyl)-4,5-dimethoxyphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 164677114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).