methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate

C21H26ClNO3 — CID 2886759

IUPACmethyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C21H26ClNO3/c1-19-7-13-8-20(2,10-19)12-21(9-13,11-19)18(25)23-16-6-14(17(24)26-3)4-5-15(16)22/h4-6,13H,7-12H2,1-3H3,(H,23,25)
InChIKeySCWNEIFPSHVLRS-UHFFFAOYSA-N
MW375.90 g/mol
LogP5.06
Rot. Bonds3

About methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate

methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate (PubChem CID 2886759) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate
PubChem CID2886759
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Namemethyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C21H26ClNO3/c1-19-7-13-8-20(2,10-19)12-21(9-13,11-19)18(25)23-16-6-14(17(24)26-3)4-5-15(16)22/h4-6,13H,7-12H2,1-3H3,(H,23,25)
InChIKeySCWNEIFPSHVLRS-UHFFFAOYSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-N-(2,5-dichlorophenyl)-3,5-dimethyladamantane-1-carboxamide
CID 2130210
3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid
CID 23888644
methyl 4-chloro-3-[(1-phenylcyclobutanecarbonyl)amino]benzoate
CID 110438531
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524
methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100573422
methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108972083
methyl 3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-chlorobenzoate
CID 52555670
methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate
CID 166062751
methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
CID 28807387
methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982323
methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate (CID 2886759) is methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)c1.
What is the InChIKey of methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate?
The InChIKey is SCWNEIFPSHVLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3/c1-19-7-13-8-20(2,10-19)12-21(9-13,11-19)18(25)23-16-6-14(17(24)26-3)4-5-15(16)22/h4-6,13H,7-12H2,1-3H3,(H,23,25).
What are the key properties of methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate?
methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate has a molecular weight of 375.90 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate is sourced from PubChem (CID 2886759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).