ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate

C16H20FN3O2 — CID 67631902

IUPACethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate
SMILESCCOC(=O)NC1=CCC(N)(NCc2ccc(F)cc2)C=C1
InChIInChI=1S/C16H20FN3O2/c1-2-22-15(21)20-14-7-9-16(18,10-8-14)19-11-12-3-5-13(17)6-4-12/h3-9,19H,2,10-11,18H2,1H3,(H,20,21)
InChIKeyCKMYBWFAEDRURO-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.16
Rot. Bonds5

About ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate

ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate (PubChem CID 67631902) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate
PubChem CID67631902
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nameethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate
SMILESCCOC(=O)NC1=CCC(N)(NCc2ccc(F)cc2)C=C1
InChIInChI=1S/C16H20FN3O2/c1-2-22-15(21)20-14-7-9-16(18,10-8-14)19-11-12-3-5-13(17)6-4-12/h3-9,19H,2,10-11,18H2,1H3,(H,20,21)
InChIKeyCKMYBWFAEDRURO-UHFFFAOYSA-N
XLogP2.16
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate?
The IUPAC name of ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate (CID 67631902) is ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate.
What is the SMILES notation for ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate?
The canonical SMILES for ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate is CCOC(=O)NC1=CCC(N)(NCc2ccc(F)cc2)C=C1.
What is the InChIKey of ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate?
The InChIKey is CKMYBWFAEDRURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-2-22-15(21)20-14-7-9-16(18,10-8-14)19-11-12-3-5-13(17)6-4-12/h3-9,19H,2,10-11,18H2,1H3,(H,20,21).
What are the key properties of ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate?
ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate has a molecular weight of 305.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-amino-4-[(4-fluorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]carbamate is sourced from PubChem (CID 67631902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).