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

C25H33N3O3 — CID 171623786

IUPACmethyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1NC1CCCN(C)C1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)18-10-8-17(9-11-18)23(29)27-19-12-13-21(24(30)31-5)22(15-19)26-20-7-6-14-28(4)16-20/h8-13,15,20,26H,6-7,14,16H2,1-5H3,(H,27,29)
InChIKeyDLJHOHSMWPFIDJ-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.53
Rot. Bonds5

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

methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate (PubChem CID 171623786) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate
PubChem CID171623786
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namemethyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1NC1CCCN(C)C1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)18-10-8-17(9-11-18)23(29)27-19-12-13-21(24(30)31-5)22(15-19)26-20-7-6-14-28(4)16-20/h8-13,15,20,26H,6-7,14,16H2,1-5H3,(H,27,29)
InChIKeyDLJHOHSMWPFIDJ-UHFFFAOYSA-N
XLogP4.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)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 2-[[1-(1-adamantylcarbamoyl)piperidin-3-yl]amino]-4-[(4-tert-butylbenzoyl)amino]benzoate
CID 171623769
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
2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 104500309
3-amino-N-methyl-4-[(1-methylpiperidin-3-yl)amino]benzamide
CID 82988709
2-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 113319762
methyl 2-[1-(1-methylpiperidin-3-yl)ethylamino]benzoate
CID 43308775
methyl 2-chloro-5-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95923491
tert-butyl N-[5-[(1-methylpiperidin-3-yl)amino]-2-pyridinyl]carbamate
CID 107243155
4-amino-3-methoxy-N-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 89186292
2-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223257

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate (CID 171623786) is methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1NC1CCCN(C)C1.
What is the InChIKey of methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate?
The InChIKey is DLJHOHSMWPFIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-25(2,3)18-10-8-17(9-11-18)23(29)27-19-12-13-21(24(30)31-5)22(15-19)26-20-7-6-14-28(4)16-20/h8-13,15,20,26H,6-7,14,16H2,1-5H3,(H,27,29).
What are the key properties of methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate?
methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate has a molecular weight of 423.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-tert-butylbenzoyl)amino]-2-[(1-methylpiperidin-3-yl)amino]benzoate is sourced from PubChem (CID 171623786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).