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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Related Compounds

N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-4-(nitromethyl)benzamide
CID 57164659
tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791667
3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-4-[(2-hydroxybenzoyl)amino]-N-methylbenzamide
CID 18791472
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
4-[[2-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 18791305
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-chloro-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791321
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791494
4-[[2-(4-aminobutan-2-yloxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 18791388
2-[1-[5-(2,5-dimethylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178451
tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791635
2-amino-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-N-methylbenzamide
CID 18791529
[4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxybenzoyl]-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]phenyl]-dimethylazanium
CID 18791694

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).