ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate

C21H25N3O4 — CID 108865631

IUPACethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(NC(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-2-27-21(26)28-19-12-8-17(9-13-19)23-20(25)22-16-6-10-18(11-7-16)24-14-4-3-5-15-24/h6-13H,2-5,14-15H2,1H3,(H2,22,23,25)
InChIKeyMTEDXTQQLHYBLD-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.86
Rot. Bonds5

About ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate

ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate (PubChem CID 108865631) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate
PubChem CID108865631
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(NC(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-2-27-21(26)28-19-12-8-17(9-13-19)23-20(25)22-16-6-10-18(11-7-16)24-14-4-3-5-15-24/h6-13H,2-5,14-15H2,1H3,(H2,22,23,25)
InChIKeyMTEDXTQQLHYBLD-UHFFFAOYSA-N
XLogP4.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
ethyl [4-[(4-phenoxyphenyl)carbamoylamino]phenyl] carbonate
CID 108865510
N-[4-(azepan-1-yl)phenyl]-2-[(4-methoxyphenyl)carbamoylamino]acetamide
CID 17463645
ethyl 4-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108865690
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992265
1-(4-piperidin-1-ylphenyl)-3-pyridin-4-ylurea
CID 110706498
2-(4-ethoxyphenyl)-N-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]acetamide
CID 110601075
N-ethyl-2-[(4-piperidin-1-ylphenyl)carbamoylamino]acetamide
CID 86986680
ethyl 4-[(4-pyrrolidin-1-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 41491893
[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl] ethyl carbonate
CID 108865473
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate
CID 109029182

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate?
The IUPAC name of ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate (CID 108865631) is ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate?
The canonical SMILES for ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate is CCOC(=O)Oc1ccc(NC(=O)Nc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate?
The InChIKey is MTEDXTQQLHYBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-2-27-21(26)28-19-12-8-17(9-13-19)23-20(25)22-16-6-10-18(11-7-16)24-14-4-3-5-15-24/h6-13H,2-5,14-15H2,1H3,(H2,22,23,25).
What are the key properties of ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate?
ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate has a molecular weight of 383.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl] carbonate is sourced from PubChem (CID 108865631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).