ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate

C17H24N2O3 — CID 119738178

IUPACethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)Cc2ccc(N)cc2)CC1
InChIInChI=1S/C17H24N2O3/c1-2-22-17(21)13-5-9-15(10-6-13)19-16(20)11-12-3-7-14(18)8-4-12/h3-4,7-8,13,15H,2,5-6,9-11,18H2,1H3,(H,19,20)
InChIKeyMPLRJUUKENRUBU-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.05
Rot. Bonds5

About ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate

ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 119738178) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate
PubChem CID119738178
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nameethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)Cc2ccc(N)cc2)CC1
InChIInChI=1S/C17H24N2O3/c1-2-22-17(21)13-5-9-15(10-6-13)19-16(20)11-12-3-7-14(18)8-4-12/h3-4,7-8,13,15H,2,5-6,9-11,18H2,1H3,(H,19,20)
InChIKeyMPLRJUUKENRUBU-UHFFFAOYSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate (CID 119738178) is ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)Cc2ccc(N)cc2)CC1.
What is the InChIKey of ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is MPLRJUUKENRUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-2-22-17(21)13-5-9-15(10-6-13)19-16(20)11-12-3-7-14(18)8-4-12/h3-4,7-8,13,15H,2,5-6,9-11,18H2,1H3,(H,19,20).
What are the key properties of ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate?
ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 119738178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).