tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate

C27H41N3O5 — CID 67803080

IUPACtert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)CCC1CCN(C(=O)c2ccc(NCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C27H41N3O5/c1-27(2,3)35-26(33)30-17-13-21(14-18-30)19-28-23-8-6-22(7-9-23)25(32)29-15-11-20(12-16-29)5-10-24(31)34-4/h6-9,20-21,28H,5,10-19H2,1-4H3
InChIKeyNXEKFYVVIQVSIJ-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate (PubChem CID 67803080) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate
PubChem CID67803080
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Nametert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)CCC1CCN(C(=O)c2ccc(NCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C27H41N3O5/c1-27(2,3)35-26(33)30-17-13-21(14-18-30)19-28-23-8-6-22(7-9-23)25(32)29-15-11-20(12-16-29)5-10-24(31)34-4/h6-9,20-21,28H,5,10-19H2,1-4H3
InChIKeyNXEKFYVVIQVSIJ-UHFFFAOYSA-N
XLogP4.55
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[(4-isocyanatoanilino)methyl]piperidine-1-carboxylate
CID 169354641
tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949000
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
[4-(cyclobutylmethylamino)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 132970853
tert-butyl 4-[(3-iodo-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103730154
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
[4-(propylamino)phenyl]-(4-propylpiperidin-1-yl)methanone
CID 62205102
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 4-[(Z)-6-methoxy-3-(6-methoxy-3-pyridinyl)-6-oxohex-3-enyl]piperidine-1-carboxylate
CID 67558657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate (CID 67803080) is tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate is COC(=O)CCC1CCN(C(=O)c2ccc(NCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate?
The InChIKey is NXEKFYVVIQVSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-27(2,3)35-26(33)30-17-13-21(14-18-30)19-28-23-8-6-22(7-9-23)25(32)29-15-11-20(12-16-29)5-10-24(31)34-4/h6-9,20-21,28H,5,10-19H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate has a molecular weight of 487.64 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-(3-methoxy-3-oxopropyl)piperidine-1-carbonyl]anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67803080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).