methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate

C18H27N3O3 — CID 51957643

IUPACmethyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NCCN2CCCC[C@H]2C)cc1
InChIInChI=1S/C18H27N3O3/c1-14-5-3-4-11-21(14)12-10-19-18(23)20-13-15-6-8-16(9-7-15)17(22)24-2/h6-9,14H,3-5,10-13H2,1-2H3,(H2,19,20,23)/t14-/m1/s1
InChIKeySISZHKJXYQTYFU-CQSZACIVSA-N
MW333.43 g/mol
LogP2.15
Rot. Bonds6

About methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate

methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate (PubChem CID 51957643) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate
PubChem CID51957643
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)NCCN2CCCC[C@H]2C)cc1
InChIInChI=1S/C18H27N3O3/c1-14-5-3-4-11-21(14)12-10-19-18(23)20-13-15-6-8-16(9-7-15)17(22)24-2/h6-9,14H,3-5,10-13H2,1-2H3,(H2,19,20,23)/t14-/m1/s1
InChIKeySISZHKJXYQTYFU-CQSZACIVSA-N
XLogP2.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate with MolForge

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Related Compounds

4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
CID 122030315
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
1-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-3-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94030807
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[3-[(2R)-2-methylpiperidin-1-yl]propyl]urea
CID 95687305
methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
CID 40881781
methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate
CID 60516453
methyl 4-[(3-oxobutylcarbamoylamino)methyl]benzoate
CID 108895262
N-[(4-methoxyphenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583381
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111232729
methyl 5-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
CID 55708682
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
CID 95317337
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate (CID 51957643) is methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)NCCN2CCCC[C@H]2C)cc1.
What is the InChIKey of methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate?
The InChIKey is SISZHKJXYQTYFU-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14-5-3-4-11-21(14)12-10-19-18(23)20-13-15-6-8-16(9-7-15)17(22)24-2/h6-9,14H,3-5,10-13H2,1-2H3,(H2,19,20,23)/t14-/m1/s1.
What are the key properties of methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate?
methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate has a molecular weight of 333.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate is sourced from PubChem (CID 51957643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).