cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate

C24H35FN6O3 — CID 123927692

IUPACcyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
SMILESNCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)OC2CCCCC2)CC1
InChIInChI=1S/C24H35FN6O3/c25-17-6-8-18(9-7-17)30-22(27)20(23(28)32)15-29-21(14-26)16-10-12-31(13-11-16)24(33)34-19-4-2-1-3-5-19/h6-9,15-16,19-21H,1-5,10-14,26H2,(H2,27,30)(H2,28,32)/b29-15+
InChIKeyQFQXBAXHRZONGE-WKULSOCRSA-N
MW474.58 g/mol
LogP2.50
Rot. Bonds8

About cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate

cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate (PubChem CID 123927692) has the molecular formula C24H35FN6O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
PubChem CID123927692
Molecular FormulaC24H35FN6O3
Molecular Weight474.58 g/mol
Exact Mass474.28
IUPAC Namecyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
SMILESNCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)OC2CCCCC2)CC1
InChIInChI=1S/C24H35FN6O3/c25-17-6-8-18(9-7-17)30-22(27)20(23(28)32)15-29-21(14-26)16-10-12-31(13-11-16)24(33)34-19-4-2-1-3-5-19/h6-9,15-16,19-21H,1-5,10-14,26H2,(H2,27,30)(H2,28,32)/b29-15+
InChIKeyQFQXBAXHRZONGE-WKULSOCRSA-N
XLogP2.50
TPSA149.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Methoxyethyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-methylpiperidine-1-carboxylate
CID 123164737
(1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate
CID 123248638
2-Cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate
CID 123266006
3-Amino-2-[[1-(aminomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123438178
Oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123462069
2,2,2-Trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123542285
oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate
CID 123731164
2-Morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123908536
Oxetan-3-yl 4-[3-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]propyl]piperidine-1-carboxylate
CID 123915809
Cyclopentyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123934589
2-Methoxyethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 124023761
cyclohexyl (4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-3-methylpiperidine-1-carboxylate
CID 137208693

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate (CID 123927692) is cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate is NCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)OC2CCCCC2)CC1.
What is the InChIKey of cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is QFQXBAXHRZONGE-WKULSOCRSA-N. The full InChI is InChI=1S/C24H35FN6O3/c25-17-6-8-18(9-7-17)30-22(27)20(23(28)32)15-29-21(14-26)16-10-12-31(13-11-16)24(33)34-19-4-2-1-3-5-19/h6-9,15-16,19-21H,1-5,10-14,26H2,(H2,27,30)(H2,28,32)/b29-15+.
What are the key properties of cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123927692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).