tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate

C20H39F2N5O2 — CID 109394982

IUPACtert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\NCC)NC1CCN(CC(F)F)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39F2N5O2/c1-6-11-27(19(28)29-20(3,4)5)14-10-24-18(23-7-2)25-16-8-12-26(13-9-16)15-17(21)22/h16-17H,6-15H2,1-5H3,(H2,23,24,25)
InChIKeyKCTOBLQUXLJYAO-UHFFFAOYSA-N
MW419.56 g/mol
LogP2.92
Rot. Bonds9

About tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate (PubChem CID 109394982) has the molecular formula C20H39F2N5O2 and a molecular weight of 419.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
PubChem CID109394982
Molecular FormulaC20H39F2N5O2
Molecular Weight419.56 g/mol
Exact Mass419.31
IUPAC Nametert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\NCC)NC1CCN(CC(F)F)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H39F2N5O2/c1-6-11-27(19(28)29-20(3,4)5)14-10-24-18(23-7-2)25-16-8-12-26(13-9-16)15-17(21)22/h16-17H,6-15H2,1-5H3,(H2,23,24,25)
InChIKeyKCTOBLQUXLJYAO-UHFFFAOYSA-N
XLogP2.92
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069667
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069688
tert-butyl (3S,5S)-3-fluoro-5-[(N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 167070975
tert-butyl (3S)-3-[[N-(1-fluoroethyl)-N,N'-dimethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 169877148
tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate
CID 170121057
tert-butyl 4-[C-methyl-N-[N'-(1-methylpiperidin-4-yl)-N-(1,1,1-trifluoropropan-2-yl)carbamimidoyl]carbonimidoyl]piperazine-1-carboxylate
CID 173815058
tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 176963675
tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
CID 139254959
tert-butyl 3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75469216
tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75495058
tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
tert-butyl (8aR)-3-(3-fluoropropylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97324733

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate (CID 109394982) is tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate is CCCN(CC/N=C(\NCC)NC1CCN(CC(F)F)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The InChIKey is KCTOBLQUXLJYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F2N5O2/c1-6-11-27(19(28)29-20(3,4)5)14-10-24-18(23-7-2)25-16-8-12-26(13-9-16)15-17(21)22/h16-17H,6-15H2,1-5H3,(H2,23,24,25).
What are the key properties of tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate has a molecular weight of 419.56 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109394982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).