tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate

C17H23ClN2O2 — CID 90883845

IUPACtert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)15(19)12-4-6-14(18)7-5-12/h4-7H,8-11,19H2,1-3H3
InChIKeyLHOLEBGFWWVTBN-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate

tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate (PubChem CID 90883845) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate
PubChem CID90883845
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Nametert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(N)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)15(19)12-4-6-14(18)7-5-12/h4-7H,8-11,19H2,1-3H3
InChIKeyLHOLEBGFWWVTBN-UHFFFAOYSA-N
XLogP4.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-N-pentylacetamide
CID 145978924
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-N-ethylacetamide
CID 145990545
N-butyl-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 145991023
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-N-propylacetamide
CID 145994049
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-(4-chlorophenyl)ethyl)-3-methyl-4-methylene-
CID 3077268
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-(4-chlorophenyl)ethyl)-4-methylene-3-propyl-
CID 3077277
1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(2-(4-chlorophenyl)ethyl)-3-ethyl-4-methylene-
CID 3077278
tert-Butyl 4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazine-1-carboxylate
CID 66713018
1-Carboethoxy-4-(4-chlorobenzyl)piperazine
CID 783165
4-(4-Chloro-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 27281794
tert-butyl N-[2-amino-1-(4-chlorophenyl)ethyl]carbamate
CID 57750386
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate (CID 90883845) is tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C(N)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate?
The InChIKey is LHOLEBGFWWVTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-17(2,3)22-16(21)20-10-8-13(9-11-20)15(19)12-4-6-14(18)7-5-12/h4-7H,8-11,19H2,1-3H3.
What are the key properties of tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate?
tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate has a molecular weight of 322.84 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[amino-(4-chlorophenyl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 90883845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).