methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate

C21H27N3O4 — CID 118789012

IUPACmethyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCC2CCN(Cc3ccc(C)o3)CC2)cc1
InChIInChI=1S/C21H27N3O4/c1-15-3-8-19(28-15)14-24-11-9-16(10-12-24)13-22-21(26)23-18-6-4-17(5-7-18)20(25)27-2/h3-8,16H,9-14H2,1-2H3,(H2,22,23,26)
InChIKeySWIJTUGHQUWSBJ-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.41
Rot. Bonds6

About methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate

methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate (PubChem CID 118789012) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate
PubChem CID118789012
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NCC2CCN(Cc3ccc(C)o3)CC2)cc1
InChIInChI=1S/C21H27N3O4/c1-15-3-8-19(28-15)14-24-11-9-16(10-12-24)13-22-21(26)23-18-6-4-17(5-7-18)20(25)27-2/h3-8,16H,9-14H2,1-2H3,(H2,22,23,26)
InChIKeySWIJTUGHQUWSBJ-UHFFFAOYSA-N
XLogP3.41
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
CID 92717407
1-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
CID 118795656
N-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl]ethanamine
CID 54793664
methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate
CID 16887131
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 23609169
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218058
N-butan-2-yl-5-[[4-[4-(cyclopropylmethylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]furan-2-carboxamide
CID 66661237
1,3-dimethyl-N-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl]-2,6-dioxopyrimidine-4-carboxamide
CID 72914217
1-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]piperidine-4-carboxylic acid
CID 122035756
3-(2,5-dioxoimidazolidin-4-yl)-N-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl]propanamide
CID 70737130
N-(4-methoxyphenyl)-1-methyl-5-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 46956896

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate (CID 118789012) is methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NCC2CCN(Cc3ccc(C)o3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate?
The InChIKey is SWIJTUGHQUWSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15-3-8-19(28-15)14-24-11-9-16(10-12-24)13-22-21(26)23-18-6-4-17(5-7-18)20(25)27-2/h3-8,16H,9-14H2,1-2H3,(H2,22,23,26).
What are the key properties of methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate?
methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate has a molecular weight of 385.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 118789012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).