ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate

C27H37N3O4 — CID 3220815

IUPACethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C27H37N3O4/c1-2-34-25(32)21-3-5-22(6-4-21)28-24(31)17-30-9-7-23(8-10-30)29-26(33)27-14-18-11-19(15-27)13-20(12-18)16-27/h3-6,18-20,23H,2,7-17H2,1H3,(H,28,31)(H,29,33)
InChIKeyLKEIISBOIKRNHK-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.60
Rot. Bonds7

About ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate (PubChem CID 3220815) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate
PubChem CID3220815
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Nameethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C27H37N3O4/c1-2-34-25(32)21-3-5-22(6-4-21)28-24(31)17-30-9-7-23(8-10-30)29-26(33)27-14-18-11-19(15-27)13-20(12-18)16-27/h3-6,18-20,23H,2,7-17H2,1H3,(H,28,31)(H,29,33)
InChIKeyLKEIISBOIKRNHK-UHFFFAOYSA-N
XLogP3.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate
CID 3220881
N-[4-[(1-ethylpiperidin-4-yl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 30134734
ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
CID 171701426
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151
N-[1-[2-(3-ethoxypropylamino)-2-oxoethyl]piperidin-4-yl]adamantane-1-carboxamide
CID 3221023
2-(4-acetamidopiperidin-1-yl)-N-(4-ethylphenyl)acetamide
CID 3220742
ethyl 4-[[2-(3-hydroxypiperidin-1-yl)acetyl]amino]benzoate
CID 18083504
ethyl 4-[[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperidin-4-yl]carbamoylamino]benzoate
CID 3220896
ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
ethyl 1-[2-[4-(cyclohexylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 54840863
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-(adamantane-1-carbonylamino)benzoate
CID 8568957

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate (CID 3220815) is ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate?
The InChIKey is LKEIISBOIKRNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-2-34-25(32)21-3-5-22(6-4-21)28-24(31)17-30-9-7-23(8-10-30)29-26(33)27-14-18-11-19(15-27)13-20(12-18)16-27/h3-6,18-20,23H,2,7-17H2,1H3,(H,28,31)(H,29,33).
What are the key properties of ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate has a molecular weight of 467.61 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(adamantane-1-carbonylamino)piperidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3220815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).