tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate

C26H42N2O4 — CID 163967221

IUPACtert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
SMILESCOc1cc(C2CCCCCC2)cc(OC)c1CNC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H42N2O4/c1-26(2,3)32-25(29)28-14-12-21(13-15-28)27-18-22-23(30-4)16-20(17-24(22)31-5)19-10-8-6-7-9-11-19/h16-17,19,21,27H,6-15,18H2,1-5H3
InChIKeySMVYVTTUKISHRW-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate

tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate (PubChem CID 163967221) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
PubChem CID163967221
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Nametert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
SMILESCOc1cc(C2CCCCCC2)cc(OC)c1CNC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H42N2O4/c1-26(2,3)32-25(29)28-14-12-21(13-15-28)27-18-22-23(30-4)16-20(17-24(22)31-5)19-10-8-6-7-9-11-19/h16-17,19,21,27H,6-15,18H2,1-5H3
InChIKeySMVYVTTUKISHRW-UHFFFAOYSA-N
XLogP5.63
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(4-ethoxy-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 58742047
tert-butyl 4-[(2-cyclopentyl-2-hydroxyethyl)amino]piperidine-1-carboxylate
CID 111755633
tert-butyl 4-[(4-bromo-5-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107241646
tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
CID 171919434
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110
tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
CID 113361531
tert-butyl 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]piperidine-1-carboxylate
CID 103699049
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-[1-(cyclohexylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 69113828
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate (CID 163967221) is tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate is COc1cc(C2CCCCCC2)cc(OC)c1CNC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is SMVYVTTUKISHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-26(2,3)32-25(29)28-14-12-21(13-15-28)27-18-22-23(30-4)16-20(17-24(22)31-5)19-10-8-6-7-9-11-19/h16-17,19,21,27H,6-15,18H2,1-5H3.
What are the key properties of tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 446.63 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 163967221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).