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

C17H25N3O3 — CID 970393

IUPACmethyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCCCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1
InChIInChI=1S/C17H25N3O3/c1-3-10-20-11-8-13(9-12-20)18-17(22)19-15-7-5-4-6-14(15)16(21)23-2/h4-7,13H,3,8-12H2,1-2H3,(H2,18,19,22)
InChIKeyWRCCNDDWQOFRRB-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.47
Rot. Bonds5

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

methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate (PubChem CID 970393) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate
PubChem CID970393
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Namemethyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate
SMILESCCCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1
InChIInChI=1S/C17H25N3O3/c1-3-10-20-11-8-13(9-12-20)18-17(22)19-15-7-5-4-6-14(15)16(21)23-2/h4-7,13H,3,8-12H2,1-2H3,(H2,18,19,22)
InChIKeyWRCCNDDWQOFRRB-UHFFFAOYSA-N
XLogP2.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate (CID 970393) is methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate is CCCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1.
What is the InChIKey of methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate?
The InChIKey is WRCCNDDWQOFRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-10-20-11-8-13(9-12-20)18-17(22)19-15-7-5-4-6-14(15)16(21)23-2/h4-7,13H,3,8-12H2,1-2H3,(H2,18,19,22).
What are the key properties of methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate?
methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate has a molecular weight of 319.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-propylpiperidin-4-yl)carbamoylamino]benzoate is sourced from PubChem (CID 970393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).