methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate

C25H27N3O3 — CID 47040492

IUPACmethyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)NC3CCN(C4CC4)CC3)c2)c1
InChIInChI=1S/C25H27N3O3/c1-31-24(29)20-6-2-4-18(16-20)8-9-19-5-3-7-22(17-19)27-25(30)26-21-12-14-28(15-13-21)23-10-11-23/h2-7,16-17,21,23H,10-15H2,1H3,(H2,26,27,30)
InChIKeyBFBDSPLFHDKWHT-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.62
Rot. Bonds4

About methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate (PubChem CID 47040492) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
PubChem CID47040492
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)NC3CCN(C4CC4)CC3)c2)c1
InChIInChI=1S/C25H27N3O3/c1-31-24(29)20-6-2-4-18(16-20)8-9-19-5-3-7-22(17-19)27-25(30)26-21-12-14-28(15-13-21)23-10-11-23/h2-7,16-17,21,23H,10-15H2,1H3,(H2,26,27,30)
InChIKeyBFBDSPLFHDKWHT-UHFFFAOYSA-N
XLogP3.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate (CID 47040492) is methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)NC3CCN(C4CC4)CC3)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate?
The InChIKey is BFBDSPLFHDKWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-31-24(29)20-6-2-4-18(16-20)8-9-19-5-3-7-22(17-19)27-25(30)26-21-12-14-28(15-13-21)23-10-11-23/h2-7,16-17,21,23H,10-15H2,1H3,(H2,26,27,30).
What are the key properties of methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate has a molecular weight of 417.51 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(1-cyclopropylpiperidin-4-yl)carbamoylamino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 47040492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).