ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate

C14H18FN3O3 — CID 108906414

IUPACethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)N/C=C/c1cccc(F)c1
InChIInChI=1S/C14H18FN3O3/c1-2-21-14(20)18-9-8-17-13(19)16-7-6-11-4-3-5-12(15)10-11/h3-7,10H,2,8-9H2,1H3,(H,18,20)(H2,16,17,19)/b7-6+
InChIKeyKEWDKESMQKEYLE-VOTSOKGWSA-N
MW295.31 g/mol
LogP1.84
Rot. Bonds6

About ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate

ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate (PubChem CID 108906414) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate
PubChem CID108906414
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Nameethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate
SMILESCCOC(=O)NCCNC(=O)N/C=C/c1cccc(F)c1
InChIInChI=1S/C14H18FN3O3/c1-2-21-14(20)18-9-8-17-13(19)16-7-6-11-4-3-5-12(15)10-11/h3-7,10H,2,8-9H2,1H3,(H,18,20)(H2,16,17,19)/b7-6+
InChIKeyKEWDKESMQKEYLE-VOTSOKGWSA-N
XLogP1.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)ethyl]-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906211
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea
CID 108906104
ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate
CID 108906070
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[(4-methylphenyl)methyl]urea
CID 108906179
1-(4-ethoxyphenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906155
1-(2-ethyl-6-methylphenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906142
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108906290
4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
CID 108906209
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)urea
CID 108906181
1-[(E)-2-phenylethenyl]-3-propylurea
CID 108903089

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate (CID 108906414) is ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate is CCOC(=O)NCCNC(=O)N/C=C/c1cccc(F)c1.
What is the InChIKey of ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate?
The InChIKey is KEWDKESMQKEYLE-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-2-21-14(20)18-9-8-17-13(19)16-7-6-11-4-3-5-12(15)10-11/h3-7,10H,2,8-9H2,1H3,(H,18,20)(H2,16,17,19)/b7-6+.
What are the key properties of ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate?
ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate has a molecular weight of 295.31 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 108906414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).