tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate

C25H41N3O4 — CID 18791280

IUPACtert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1
InChIInChI=1S/C25H41N3O4/c1-19-11-12-21(26-24(30)32-25(2,3)4)22(18-19)31-17-9-7-8-10-23(29)28-15-13-20(14-16-28)27(5)6/h11-12,18,20H,7-10,13-17H2,1-6H3,(H,26,30)
InChIKeyAWDAXKRUVMNAMS-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.83
Rot. Bonds9

About tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate

tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate (PubChem CID 18791280) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate
PubChem CID18791280
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1
InChIInChI=1S/C25H41N3O4/c1-19-11-12-21(26-24(30)32-25(2,3)4)22(18-19)31-17-9-7-8-10-23(29)28-15-13-20(14-16-28)27(5)6/h11-12,18,20H,7-10,13-17H2,1-6H3,(H,26,30)
InChIKeyAWDAXKRUVMNAMS-UHFFFAOYSA-N
XLogP4.83
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
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-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate (CID 18791280) is tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate is Cc1ccc(NC(=O)OC(C)(C)C)c(OCCCCCC(=O)N2CCC(N(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate?
The InChIKey is AWDAXKRUVMNAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-19-11-12-21(26-24(30)32-25(2,3)4)22(18-19)31-17-9-7-8-10-23(29)28-15-13-20(14-16-28)27(5)6/h11-12,18,20H,7-10,13-17H2,1-6H3,(H,26,30).
What are the key properties of tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate?
tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate is sourced from PubChem (CID 18791280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).