N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide

C21H31FN4O3 — CID 55980445

IUPACN,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)CNC(=O)NCc2ccc(F)cc2)CCCCC1
InChIInChI=1S/C21H31FN4O3/c1-3-26(4-2)19(28)21(12-6-5-7-13-21)25-18(27)15-24-20(29)23-14-16-8-10-17(22)11-9-16/h8-11H,3-7,12-15H2,1-2H3,(H,25,27)(H2,23,24,29)
InChIKeyJHIBDWTZWLRATB-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.31
Rot. Bonds8

About N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide

N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 55980445) has the molecular formula C21H31FN4O3 and a molecular weight of 406.50 g/mol. Its IUPAC name is N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide
PubChem CID55980445
Molecular FormulaC21H31FN4O3
Molecular Weight406.50 g/mol
Exact Mass406.24
IUPAC NameN,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1(NC(=O)CNC(=O)NCc2ccc(F)cc2)CCCCC1
InChIInChI=1S/C21H31FN4O3/c1-3-26(4-2)19(28)21(12-6-5-7-13-21)25-18(27)15-24-20(29)23-14-16-8-10-17(22)11-9-16/h8-11H,3-7,12-15H2,1-2H3,(H,25,27)(H2,23,24,29)
InChIKeyJHIBDWTZWLRATB-UHFFFAOYSA-N
XLogP2.31
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(carbamoylamino)methyl]-N-[1-(diethylcarbamoyl)cyclohexyl]benzamide
CID 55979927
1-amino-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxamide
CID 119291047
N,N-diethyl-1-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]cyclohexane-1-carboxamide
CID 55983584
1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
CID 3851579
1-(benzylcarbamoylamino)-N-[2-(diethylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide
CID 39948049
N-[(4-fluorophenyl)methyl]-1-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 3222697
N-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 24605652
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]urea
CID 71918772
N,N-diethyl-1-(3-pyridin-3-ylpropanoylamino)cyclohexane-1-carboxamide
CID 86821414
N,N-diethyl-1-[4-(methylamino)butanoylamino]cyclohexane-1-carboxamide
CID 119743937
N-[2-(4-fluorophenyl)ethyl]-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 24606211
1-(3,5-dimethylphenyl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]cyclopropane-1-carboxamide
CID 55874805

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide (CID 55980445) is N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide is CCN(CC)C(=O)C1(NC(=O)CNC(=O)NCc2ccc(F)cc2)CCCCC1.
What is the InChIKey of N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is JHIBDWTZWLRATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O3/c1-3-26(4-2)19(28)21(12-6-5-7-13-21)25-18(27)15-24-20(29)23-14-16-8-10-17(22)11-9-16/h8-11H,3-7,12-15H2,1-2H3,(H,25,27)(H2,23,24,29).
What are the key properties of N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide?
N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 406.50 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 55980445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).