tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one

C33H46Cl2N2O3 — CID 160917447

IUPACtert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one
SMILESCC(=O)CCC1(c2ccc(Cl)cc2)CCCCC1.CC(C)(C)OC(=O)N1CCC(CN)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O2.C16H21ClO/c1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;1-13(18)9-12-16(10-3-2-4-11-16)14-5-7-15(17)8-6-14/h4-7H,8-12,19H2,1-3H3;5-8H,2-4,9-12H2,1H3
InChIKeySROYWJGGCWVEGE-UHFFFAOYSA-N
MW589.65 g/mol
LogP8.48
Rot. Bonds6

About tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one

tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one (PubChem CID 160917447) has the molecular formula C33H46Cl2N2O3 and a molecular weight of 589.65 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one
PubChem CID160917447
Molecular FormulaC33H46Cl2N2O3
Molecular Weight589.65 g/mol
Exact Mass588.29
IUPAC Nametert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one
SMILESCC(=O)CCC1(c2ccc(Cl)cc2)CCCCC1.CC(C)(C)OC(=O)N1CCC(CN)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O2.C16H21ClO/c1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;1-13(18)9-12-16(10-3-2-4-11-16)14-5-7-15(17)8-6-14/h4-7H,8-12,19H2,1-3H3;5-8H,2-4,9-12H2,1H3
InChIKeySROYWJGGCWVEGE-UHFFFAOYSA-N
XLogP8.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one with MolForge

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Related Compounds

tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl (3S)-3-(4-chlorophenyl)-3-[2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 70883066
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-[[1-(4-bromophenyl)cyclobutyl]methyl]piperazine-1-carboxylate
CID 156501542
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
CID 91424142
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 2-[[1-(4-chlorophenyl)cyclobutyl]methoxy]acetate
CID 66685725
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one?
The IUPAC name of tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one (CID 160917447) is tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one?
The canonical SMILES for tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one is CC(=O)CCC1(c2ccc(Cl)cc2)CCCCC1.CC(C)(C)OC(=O)N1CCC(CN)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one?
The InChIKey is SROYWJGGCWVEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2.C16H21ClO/c1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;1-13(18)9-12-16(10-3-2-4-11-16)14-5-7-15(17)8-6-14/h4-7H,8-12,19H2,1-3H3;5-8H,2-4,9-12H2,1H3.
What are the key properties of tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one?
tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one has a molecular weight of 589.65 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one is sourced from PubChem (CID 160917447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).