tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate

C20H30N4O4 — CID 47041677

IUPACtert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H30N4O4/c1-6-17(25)21-15-8-7-14(2)16(13-15)22-18(26)23-9-11-24(12-10-23)19(27)28-20(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,21,25)(H,22,26)
InChIKeyNYMPSBYVGQZSKV-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 47041677) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate
PubChem CID47041677
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Nametert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCCC(=O)Nc1ccc(C)c(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H30N4O4/c1-6-17(25)21-15-8-7-14(2)16(13-15)22-18(26)23-9-11-24(12-10-23)19(27)28-20(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,21,25)(H,22,26)
InChIKeyNYMPSBYVGQZSKV-UHFFFAOYSA-N
XLogP3.43
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate (CID 47041677) is tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate is CCC(=O)Nc1ccc(C)c(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is NYMPSBYVGQZSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-6-17(25)21-15-8-7-14(2)16(13-15)22-18(26)23-9-11-24(12-10-23)19(27)28-20(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,21,25)(H,22,26).
What are the key properties of tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-methyl-5-(propanoylamino)phenyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 47041677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).