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

C23H33FN6O4 — CID 123462069

IUPACoxan-4-yl 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)OC2CCOCC2)CC1
InChIInChI=1S/C23H33FN6O4/c24-16-1-3-17(4-2-16)29-21(26)19(22(27)31)14-28-20(13-25)15-5-9-30(10-6-15)23(32)34-18-7-11-33-12-8-18/h1-4,14-15,18-20H,5-13,25H2,(H2,26,29)(H2,27,31)/b28-14+
InChIKeyNQJMVBOSOCPUBG-CCVNUDIWSA-N
MW476.55 g/mol
LogP1.34
Rot. Bonds8

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

oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate (PubChem CID 123462069) has the molecular formula C23H33FN6O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
PubChem CID123462069
Molecular FormulaC23H33FN6O4
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Nameoxan-4-yl 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)OC2CCOCC2)CC1
InChIInChI=1S/C23H33FN6O4/c24-16-1-3-17(4-2-16)29-21(26)19(22(27)31)14-28-20(13-25)15-5-9-30(10-6-15)23(32)34-18-7-11-33-12-8-18/h1-4,14-15,18-20H,5-13,25H2,(H2,26,29)(H2,27,31)/b28-14+
InChIKeyNQJMVBOSOCPUBG-CCVNUDIWSA-N
XLogP1.34
TPSA158.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
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
Cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123927692
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
(1-methylpiperidin-4-yl)methyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208703
oxan-4-yl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208722

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate (CID 123462069) is oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for oxan-4-yl 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)OC2CCOCC2)CC1.
What is the InChIKey of oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is NQJMVBOSOCPUBG-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H33FN6O4/c24-16-1-3-17(4-2-16)29-21(26)19(22(27)31)14-28-20(13-25)15-5-9-30(10-6-15)23(32)34-18-7-11-33-12-8-18/h1-4,14-15,18-20H,5-13,25H2,(H2,26,29)(H2,27,31)/b28-14+.
What are the key properties of oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123462069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).