tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate

C23H37FN4O3 — CID 170953965

IUPACtert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
SMILESCOc1cc(N2CCN(CC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)c(F)cc1N
InChIInChI=1S/C23H37FN4O3/c1-23(2,3)31-22(29)26-17-7-5-16(6-8-17)15-27-9-11-28(12-10-27)20-14-21(30-4)19(25)13-18(20)24/h13-14,16-17H,5-12,15,25H2,1-4H3,(H,26,29)
InChIKeyUUPNPQNLOAQRNG-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 170953965) has the molecular formula C23H37FN4O3 and a molecular weight of 436.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
PubChem CID170953965
Molecular FormulaC23H37FN4O3
Molecular Weight436.57 g/mol
Exact Mass436.28
IUPAC Nametert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
SMILESCOc1cc(N2CCN(CC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)c(F)cc1N
InChIInChI=1S/C23H37FN4O3/c1-23(2,3)31-22(29)26-17-7-5-16(6-8-17)15-27-9-11-28(12-10-27)20-14-21(30-4)19(25)13-18(20)24/h13-14,16-17H,5-12,15,25H2,1-4H3,(H,26,29)
InChIKeyUUPNPQNLOAQRNG-UHFFFAOYSA-N
XLogP3.62
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]carbamate
CID 171491758
benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177199474
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 72736382
2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]acetamide
CID 107259017
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]methanol
CID 107258751
5-fluoro-2-methoxy-4-(4-propylpiperidin-1-yl)aniline
CID 107259136
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
5-fluoro-2-methoxy-4-(4-propylazepan-1-yl)aniline
CID 107259299
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-3-yl]methanol
CID 107258846
tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 89182828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate (CID 170953965) is tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate is COc1cc(N2CCN(CC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)c(F)cc1N.
What is the InChIKey of tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is UUPNPQNLOAQRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN4O3/c1-23(2,3)31-22(29)26-17-7-5-16(6-8-17)15-27-9-11-28(12-10-27)20-14-21(30-4)19(25)13-18(20)24/h13-14,16-17H,5-12,15,25H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 436.57 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 170953965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).