ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate

C18H25N3O4 — CID 112984376

IUPACethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)C3CCCO3)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-2-24-18(23)21-11-9-20(10-12-21)15-7-5-14(6-8-15)19-17(22)16-4-3-13-25-16/h5-8,16H,2-4,9-13H2,1H3,(H,19,22)
InChIKeyFFSDKKDIJBSGJK-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.08
Rot. Bonds4

About ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate

ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate (PubChem CID 112984376) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate
PubChem CID112984376
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NC(=O)C3CCCO3)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-2-24-18(23)21-11-9-20(10-12-21)15-7-5-14(6-8-15)19-17(22)16-4-3-13-25-16/h5-8,16H,2-4,9-13H2,1H3,(H,19,22)
InChIKeyFFSDKKDIJBSGJK-UHFFFAOYSA-N
XLogP2.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)phenyl]oxolane-2-carboxamide
CID 51197534
(2R)-N-(4-morpholin-4-ylphenyl)oxolane-2-carboxamide
CID 2476290
ethyl 4-[(4-pyrrolidin-1-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 41491893
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 15999586
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 112502775
N-[4-[4-(oxolane-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 113078283
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]oxolane-2-carboxamide
CID 112984476
ethyl 4-[2-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 27161050
(2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 35893855
N-[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl]oxolane-2-carboxamide
CID 113000233
N-[4-[[2-(methylamino)acetyl]amino]phenyl]oxolane-2-carboxamide
CID 119711447
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808206

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate (CID 112984376) is ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(NC(=O)C3CCCO3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate?
The InChIKey is FFSDKKDIJBSGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-24-18(23)21-11-9-20(10-12-21)15-7-5-14(6-8-15)19-17(22)16-4-3-13-25-16/h5-8,16H,2-4,9-13H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate?
ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(oxolane-2-carbonylamino)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 112984376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).