methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

C20H25N5O3 — CID 25262165

IUPACmethyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C20H25N5O3/c1-15-6-7-18(13-21-15)23-19(26)22-17-5-3-4-16(12-17)14-24-8-10-25(11-9-24)20(27)28-2/h3-7,12-13H,8-11,14H2,1-2H3,(H2,22,23,26)
InChIKeyPOGZGXAPKXAXJV-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.92
Rot. Bonds4

About methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 25262165) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID25262165
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Namemethyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C20H25N5O3/c1-15-6-7-18(13-21-15)23-19(26)22-17-5-3-4-16(12-17)14-24-8-10-25(11-9-24)20(27)28-2/h3-7,12-13H,8-11,14H2,1-2H3,(H2,22,23,26)
InChIKeyPOGZGXAPKXAXJV-UHFFFAOYSA-N
XLogP2.92
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (CID 25262165) is methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1.
What is the InChIKey of methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is POGZGXAPKXAXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-15-6-7-18(13-21-15)23-19(26)22-17-5-3-4-16(12-17)14-24-8-10-25(11-9-24)20(27)28-2/h3-7,12-13H,8-11,14H2,1-2H3,(H2,22,23,26).
What are the key properties of methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 25262165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).