ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate

C17H23FN4O3 — CID 78896128

IUPACethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)Nc1ccc(F)cc1C#N)CC(C)C
InChIInChI=1S/C17H23FN4O3/c1-4-25-17(24)21-14(7-11(2)3)10-20-16(23)22-15-6-5-13(18)8-12(15)9-19/h5-6,8,11,14H,4,7,10H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyCFDURMOSRDJPKX-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.98
Rot. Bonds7

About ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate (PubChem CID 78896128) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate
PubChem CID78896128
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Nameethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)Nc1ccc(F)cc1C#N)CC(C)C
InChIInChI=1S/C17H23FN4O3/c1-4-25-17(24)21-14(7-11(2)3)10-20-16(23)22-15-6-5-13(18)8-12(15)9-19/h5-6,8,11,14H,4,7,10H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyCFDURMOSRDJPKX-UHFFFAOYSA-N
XLogP2.98
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111926800
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
ethyl N-[(2S)-1-[(4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929597
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
1-(2-cyano-4-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111926815
ethyl N-[1-[(2-chloro-4-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 42959646
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea
CID 78896423
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
ethyl N-[(2S)-1-[(3-cyanobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38931311
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate (CID 78896128) is ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)Nc1ccc(F)cc1C#N)CC(C)C.
What is the InChIKey of ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate?
The InChIKey is CFDURMOSRDJPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O3/c1-4-25-17(24)21-14(7-11(2)3)10-20-16(23)22-15-6-5-13(18)8-12(15)9-19/h5-6,8,11,14H,4,7,10H2,1-3H3,(H,21,24)(H2,20,22,23).
What are the key properties of ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate has a molecular weight of 350.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 78896128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).