tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate

C18H26ClFN4O2 — CID 169367499

IUPACtert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(F)cccc2/N=C(/N)CCl)CC1
InChIInChI=1S/C18H26ClFN4O2/c1-18(2,3)26-17(25)22-12-7-9-24(10-8-12)16-13(20)5-4-6-14(16)23-15(21)11-19/h4-6,12H,7-11H2,1-3H3,(H2,21,23)(H,22,25)
InChIKeyHJJZIVWLDCQMQJ-UHFFFAOYSA-N
MW384.88 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate (PubChem CID 169367499) has the molecular formula C18H26ClFN4O2 and a molecular weight of 384.88 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate
PubChem CID169367499
Molecular FormulaC18H26ClFN4O2
Molecular Weight384.88 g/mol
Exact Mass384.17
IUPAC Nametert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2c(F)cccc2/N=C(/N)CCl)CC1
InChIInChI=1S/C18H26ClFN4O2/c1-18(2,3)26-17(25)22-12-7-9-24(10-8-12)16-13(20)5-4-6-14(16)23-15(21)11-19/h4-6,12H,7-11H2,1-3H3,(H2,21,23)(H,22,25)
InChIKeyHJJZIVWLDCQMQJ-UHFFFAOYSA-N
XLogP3.55
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
tert-butyl N-[(3S)-1-[2-fluoro-6-(hydroxymethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 174408764
tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 169367824
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818
tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-(2-azidophenyl)piperidin-4-yl]carbamate
CID 169325609
tert-butyl N-[1-[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730149
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
dimethyl (E)-2-[2-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]anilino]but-2-enedioate
CID 168568019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate (CID 169367499) is tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2c(F)cccc2/N=C(/N)CCl)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate?
The InChIKey is HJJZIVWLDCQMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN4O2/c1-18(2,3)26-17(25)22-12-7-9-24(10-8-12)16-13(20)5-4-6-14(16)23-15(21)11-19/h4-6,12H,7-11H2,1-3H3,(H2,21,23)(H,22,25).
What are the key properties of tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate has a molecular weight of 384.88 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 169367499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).