ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate

C20H29N3O3 — CID 1084712

IUPACethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C(=O)OCC)CC2)c1
InChIInChI=1S/C20H29N3O3/c1-6-26-19(25)23-12-10-22(11-13-23)18(24)21-20(4,5)17-9-7-8-16(14-17)15(2)3/h7-9,14H,2,6,10-13H2,1,3-5H3,(H,21,24)
InChIKeyBCHBBMFYVYUAHH-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.44
Rot. Bonds4

About ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate

ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate (PubChem CID 1084712) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate
PubChem CID1084712
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nameethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C(=O)OCC)CC2)c1
InChIInChI=1S/C20H29N3O3/c1-6-26-19(25)23-12-10-22(11-13-23)18(24)21-20(4,5)17-9-7-8-16(14-17)15(2)3/h7-9,14H,2,6,10-13H2,1,3-5H3,(H,21,24)
InChIKeyBCHBBMFYVYUAHH-UHFFFAOYSA-N
XLogP3.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate (CID 1084712) is ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate is C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C(=O)OCC)CC2)c1.
What is the InChIKey of ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is BCHBBMFYVYUAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-6-26-19(25)23-12-10-22(11-13-23)18(24)21-20(4,5)17-9-7-8-16(14-17)15(2)3/h7-9,14H,2,6,10-13H2,1,3-5H3,(H,21,24).
What are the key properties of ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 1084712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).