tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate

C28H43N3O4 — CID 126662040

IUPACtert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)C(=O)C1CC=C(c2ccc(OCC3CCNCC3)cc2)CC1
InChIInChI=1S/C28H43N3O4/c1-28(2,3)35-27(33)30-16-5-19-31(4)26(32)24-8-6-22(7-9-24)23-10-12-25(13-11-23)34-20-21-14-17-29-18-15-21/h6,10-13,21,24,29H,5,7-9,14-20H2,1-4H3,(H,30,33)
InChIKeyDRSVTNKHVHWHIH-UHFFFAOYSA-N
MW485.67 g/mol
LogP4.62
Rot. Bonds9

About tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate

tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate (PubChem CID 126662040) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate
PubChem CID126662040
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Nametert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)C(=O)C1CC=C(c2ccc(OCC3CCNCC3)cc2)CC1
InChIInChI=1S/C28H43N3O4/c1-28(2,3)35-27(33)30-16-5-19-31(4)26(32)24-8-6-22(7-9-24)23-10-12-25(13-11-23)34-20-21-14-17-29-18-15-21/h6,10-13,21,24,29H,5,7-9,14-20H2,1-4H3,(H,30,33)
InChIKeyDRSVTNKHVHWHIH-UHFFFAOYSA-N
XLogP4.62
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate (CID 126662040) is tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate is CN(CCCNC(=O)OC(C)(C)C)C(=O)C1CC=C(c2ccc(OCC3CCNCC3)cc2)CC1.
What is the InChIKey of tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate?
The InChIKey is DRSVTNKHVHWHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-28(2,3)35-27(33)30-16-5-19-31(4)26(32)24-8-6-22(7-9-24)23-10-12-25(13-11-23)34-20-21-14-17-29-18-15-21/h6,10-13,21,24,29H,5,7-9,14-20H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate?
tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate has a molecular weight of 485.67 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[methyl-[4-[4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carbonyl]amino]propyl]carbamate is sourced from PubChem (CID 126662040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).