methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate

C35H46N4O4 — CID 171623769

IUPACmethyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1NC1CCCN(C(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C35H46N4O4/c1-34(2,3)26-9-7-25(8-10-26)31(40)37-27-11-12-29(32(41)43-4)30(17-27)36-28-6-5-13-39(21-28)33(42)38-35-18-22-14-23(19-35)16-24(15-22)20-35/h7-12,17,22-24,28,36H,5-6,13-16,18-21H2,1-4H3,(H,37,40)(H,38,42)
InChIKeyLOTRZJWWFWIPBW-UHFFFAOYSA-N
MW586.78 g/mol
LogP6.58
Rot. Bonds6

About methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate

methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate (PubChem CID 171623769) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate
PubChem CID171623769
Molecular FormulaC35H46N4O4
Molecular Weight586.78 g/mol
Exact Mass586.35
IUPAC Namemethyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1NC1CCCN(C(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C35H46N4O4/c1-34(2,3)26-9-7-25(8-10-26)31(40)37-27-11-12-29(32(41)43-4)30(17-27)36-28-6-5-13-39(21-28)33(42)38-35-18-22-14-23(19-35)16-24(15-22)20-35/h7-12,17,22-24,28,36H,5-6,13-16,18-21H2,1-4H3,(H,37,40)(H,38,42)
InChIKeyLOTRZJWWFWIPBW-UHFFFAOYSA-N
XLogP6.58
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate with MolForge

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Related Compounds

methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-propanoylpiperidin-3-yl)amino]benzoate
CID 171623747
methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate
CID 171623786
3-[5-[(4-tert-butylbenzoyl)amino]-2-carbamoylanilino]-N-(4-iodophenyl)piperidine-1-carboxamide
CID 171623705
2-[[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzamide
CID 171623783
N-(1-adamantyl)-3-methylpiperidine-1-carboxamide
CID 5141458
methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate
CID 45227955
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
N-(4-tert-butylphenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044308
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
CID 24793090
N-(4-tert-butylphenyl)-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505505
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
CID 107632499

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate?
The IUPAC name of methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate (CID 171623769) is methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1NC1CCCN(C(=O)NC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate?
The InChIKey is LOTRZJWWFWIPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-34(2,3)26-9-7-25(8-10-26)31(40)37-27-11-12-29(32(41)43-4)30(17-27)36-28-6-5-13-39(21-28)33(42)38-35-18-22-14-23(19-35)16-24(15-22)20-35/h7-12,17,22-24,28,36H,5-6,13-16,18-21H2,1-4H3,(H,37,40)(H,38,42).
What are the key properties of methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate?
methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate has a molecular weight of 586.78 g/mol, XLogP of 6.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate is sourced from PubChem (CID 171623769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).