benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

C25H33FN4O3 — CID 177199474

IUPACbenzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(N2CCN(CC3CCN(C(=O)OCc4ccccc4)CC3)CC2)c(F)cc1N
InChIInChI=1S/C25H33FN4O3/c1-32-24-16-23(21(26)15-22(24)27)29-13-11-28(12-14-29)17-19-7-9-30(10-8-19)25(31)33-18-20-5-3-2-4-6-20/h2-6,15-16,19H,7-14,17-18,27H2,1H3
InChIKeyBWSFHSYLNTZIMV-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.59
Rot. Bonds6

About benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 177199474) has the molecular formula C25H33FN4O3 and a molecular weight of 456.56 g/mol. Its IUPAC name is benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID177199474
Molecular FormulaC25H33FN4O3
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC Namebenzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(N2CCN(CC3CCN(C(=O)OCc4ccccc4)CC3)CC2)c(F)cc1N
InChIInChI=1S/C25H33FN4O3/c1-32-24-16-23(21(26)15-22(24)27)29-13-11-28(12-14-29)17-19-7-9-30(10-8-19)25(31)33-18-20-5-3-2-4-6-20/h2-6,15-16,19H,7-14,17-18,27H2,1H3
InChIKeyBWSFHSYLNTZIMV-UHFFFAOYSA-N
XLogP3.59
TPSA71.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 170953965
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
CID 129292915
[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]methanol
CID 107258751
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
benzyl 4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 169086951
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 177199474) is benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is COc1cc(N2CCN(CC3CCN(C(=O)OCc4ccccc4)CC3)CC2)c(F)cc1N.
What is the InChIKey of benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is BWSFHSYLNTZIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-32-24-16-23(21(26)15-22(24)27)29-13-11-28(12-14-29)17-19-7-9-30(10-8-19)25(31)33-18-20-5-3-2-4-6-20/h2-6,15-16,19H,7-14,17-18,27H2,1H3.
What are the key properties of benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 177199474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).