tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate

C23H37N3O3 — CID 40707660

IUPACtert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(CC)Cc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H37N3O3/c1-6-25(7-2)17-19-10-8-18(9-11-19)16-24-21(27)20-12-14-26(15-13-20)22(28)29-23(3,4)5/h8-11,20H,6-7,12-17H2,1-5H3,(H,24,27)
InChIKeyDBHKEMQMRKDUEK-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 40707660) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID40707660
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nametert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(CC)Cc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H37N3O3/c1-6-25(7-2)17-19-10-8-18(9-11-19)16-24-21(27)20-12-14-26(15-13-20)22(28)29-23(3,4)5/h8-11,20H,6-7,12-17H2,1-5H3,(H,24,27)
InChIKeyDBHKEMQMRKDUEK-UHFFFAOYSA-N
XLogP3.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39961035
tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine
CID 172717342
tert-butyl (3S)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744147
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8923958
N-[[4-(diethylaminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27332723
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
tert-butyl 4-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 57496371
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
ethyl 4-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate (CID 40707660) is tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate is CCN(CC)Cc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is DBHKEMQMRKDUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-6-25(7-2)17-19-10-8-18(9-11-19)16-24-21(27)20-12-14-26(15-13-20)22(28)29-23(3,4)5/h8-11,20H,6-7,12-17H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 40707660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).