N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C24H33ClN2O4 — CID 51726852

IUPACN-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCOc1cc(Cl)c(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC
InChIInChI=1S/C24H33ClN2O4/c1-13(2)21(22(28)26-18-9-20(31-4)19(30-3)8-17(18)25)27-23(29)24-10-14-5-15(11-24)7-16(6-14)12-24/h8-9,13-16,21H,5-7,10-12H2,1-4H3,(H,26,28)(H,27,29)/t14?,15?,16?,21-,24?/m1/s1
InChIKeyKDJCNMKKSPFQHL-MSQNUCTKSA-N
MW448.99 g/mol
LogP4.65
Rot. Bonds7

About N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 51726852) has the molecular formula C24H33ClN2O4 and a molecular weight of 448.99 g/mol. Its IUPAC name is N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID51726852
Molecular FormulaC24H33ClN2O4
Molecular Weight448.99 g/mol
Exact Mass448.21
IUPAC NameN-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCOc1cc(Cl)c(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC
InChIInChI=1S/C24H33ClN2O4/c1-13(2)21(22(28)26-18-9-20(31-4)19(30-3)8-17(18)25)27-23(29)24-10-14-5-15(11-24)7-16(6-14)12-24/h8-9,13-16,21H,5-7,10-12H2,1-4H3,(H,26,28)(H,27,29)/t14?,15?,16?,21-,24?/m1/s1
InChIKeyKDJCNMKKSPFQHL-MSQNUCTKSA-N
XLogP4.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 46568251
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
N-[3-methyl-1-oxo-1-(thiophen-3-ylamino)butan-2-yl]adamantane-1-carboxamide
CID 136526541
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
CID 25376912
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
N-(4-amino-2-methoxyphenyl)adamantane-1-carboxamide
CID 5200465
N-(2,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 532254
1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 108875476
N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
CID 18120290
N-(2-chloro-4,5-dimethoxyphenyl)acetamide
CID 60709552

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 51726852) is N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is COc1cc(Cl)c(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)cc1OC.
What is the InChIKey of N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is KDJCNMKKSPFQHL-MSQNUCTKSA-N. The full InChI is InChI=1S/C24H33ClN2O4/c1-13(2)21(22(28)26-18-9-20(31-4)19(30-3)8-17(18)25)27-23(29)24-10-14-5-15(11-24)7-16(6-14)12-24/h8-9,13-16,21H,5-7,10-12H2,1-4H3,(H,26,28)(H,27,29)/t14?,15?,16?,21-,24?/m1/s1.
What are the key properties of N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 448.99 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2-chloro-4,5-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 51726852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).