methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate

C21H25N3O3 — CID 1298380

IUPACmethyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O3/c1-27-20(25)18-9-5-6-10-19(18)23-21(26)22-17-11-13-24(14-12-17)15-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3,(H2,22,23,26)
InChIKeyJBOCAMOEPBWTLB-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.26
Rot. Bonds5

About methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate

methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate (PubChem CID 1298380) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate
PubChem CID1298380
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O3/c1-27-20(25)18-9-5-6-10-19(18)23-21(26)22-17-11-13-24(14-12-17)15-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3,(H2,22,23,26)
InChIKeyJBOCAMOEPBWTLB-UHFFFAOYSA-N
XLogP3.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl N-methylanthranilate
CID 6826
Methyl n-formylanthranilate
CID 162458
Ethyl N-ethylanthranilate
CID 61980
2-[({4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
CID 25138295
Methyl 2-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoate
CID 2856288
3-{3-[4-(2-Carbamoyl-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 9985476
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-o-tolyl-piperazin-1-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10768829
Methyl 2-({[(4-methylbenzoyl)amino]carbonothioyl}amino)benzoate
CID 881867
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
N-(o-Carboxyphenyl)-2-oxo-1-phenyl-4-pyrrolidinecarboxamide
CID 217791
Methyl 2-benzamidobenzoate
CID 347181
N-Benzylisatoic anhydride
CID 520756

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate (CID 1298380) is methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate?
The InChIKey is JBOCAMOEPBWTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-20(25)18-9-5-6-10-19(18)23-21(26)22-17-11-13-24(14-12-17)15-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3,(H2,22,23,26).
What are the key properties of methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate?
methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzylpiperidin-4-yl)carbamoylamino]benzoate is sourced from PubChem (CID 1298380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).