propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

C22H32F2N4O3 — CID 76764749

IUPACpropan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ON=C2CCN(c3cc(F)c(C(C)N)cc3F)CC2)CC1
InChIInChI=1S/C22H32F2N4O3/c1-14(2)30-22(29)28-10-6-17(7-11-28)31-26-16-4-8-27(9-5-16)21-13-19(23)18(15(3)25)12-20(21)24/h12-15,17H,4-11,25H2,1-3H3
InChIKeyHSVZJPQQAQJKGK-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.97
Rot. Bonds5

About propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (PubChem CID 76764749) has the molecular formula C22H32F2N4O3 and a molecular weight of 438.52 g/mol. Its IUPAC name is propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
PubChem CID76764749
Molecular FormulaC22H32F2N4O3
Molecular Weight438.52 g/mol
Exact Mass438.24
IUPAC Namepropan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ON=C2CCN(c3cc(F)c(C(C)N)cc3F)CC2)CC1
InChIInChI=1S/C22H32F2N4O3/c1-14(2)30-22(29)28-10-6-17(7-11-28)31-26-16-4-8-27(9-5-16)21-13-19(23)18(15(3)25)12-20(21)24/h12-15,17H,4-11,25H2,1-3H3
InChIKeyHSVZJPQQAQJKGK-UHFFFAOYSA-N
XLogP3.97
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[[1-[2,5-difluoro-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 58333589
molecular hydrogen;propan-2-yl 4-[[1-[2,5-difluoro-4-(methanesulfonamido)phenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 159205040
propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 87350040
[4-[[1-(2-fluoro-4-methylsulfonylphenyl)piperidin-4-ylidene]amino]oxypiperidin-1-yl]-piperidin-1-ylmethanone
CID 58333439
2-[2,5-difluoro-4-(4-piperidin-4-yloxyiminopiperidin-1-yl)phenyl]acetic acid
CID 141306037
methyl 3,6-dichloro-5-[4-(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyiminopiperidin-1-yl]pyrazine-2-carboxylate
CID 86655013
1-(4-bromo-2,5-difluorophenyl)-N-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxypiperidin-4-imine
CID 86655029
propan-2-yl 4-[[1-[2,5-difluoro-4-(1,3-oxazol-5-yl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 123736234
propan-2-yl 4-[[7-(2,5-difluoro-4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 68843092
propan-2-yl 4-[5-cyclopropyl-6-[2,5-difluoro-4-(2-hydroxyethyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11352022
ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088
ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 107877129

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (CID 76764749) is propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(ON=C2CCN(c3cc(F)c(C(C)N)cc3F)CC2)CC1.
What is the InChIKey of propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
The InChIKey is HSVZJPQQAQJKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N4O3/c1-14(2)30-22(29)28-10-6-17(7-11-28)31-26-16-4-8-27(9-5-16)21-13-19(23)18(15(3)25)12-20(21)24/h12-15,17H,4-11,25H2,1-3H3.
What are the key properties of propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?
propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-[4-(1-aminoethyl)-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 76764749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).