N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide

C24H38N4O4 — CID 118716722

IUPACN-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)OCC(CN1CCN(c3ccccc3OC)CC1)O2
InChIInChI=1S/C24H38N4O4/c1-3-4-11-25-23(29)28-12-9-24(10-13-28)31-19-20(32-24)18-26-14-16-27(17-15-26)21-7-5-6-8-22(21)30-2/h5-8,20H,3-4,9-19H2,1-2H3,(H,25,29)
InChIKeyTXHNBTNTYPCQQT-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.53
Rot. Bonds7

About N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide

N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 118716722) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
PubChem CID118716722
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC NameN-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
SMILESCCCCNC(=O)N1CCC2(CC1)OCC(CN1CCN(c3ccccc3OC)CC1)O2
InChIInChI=1S/C24H38N4O4/c1-3-4-11-25-23(29)28-12-9-24(10-13-28)31-19-20(32-24)18-26-14-16-27(17-15-26)21-7-5-6-8-22(21)30-2/h5-8,20H,3-4,9-19H2,1-2H3,(H,25,29)
InChIKeyTXHNBTNTYPCQQT-UHFFFAOYSA-N
XLogP2.53
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide (CID 118716722) is N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide is CCCCNC(=O)N1CCC2(CC1)OCC(CN1CCN(c3ccccc3OC)CC1)O2.
What is the InChIKey of N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
The InChIKey is TXHNBTNTYPCQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-3-4-11-25-23(29)28-12-9-24(10-13-28)31-19-20(32-24)18-26-14-16-27(17-15-26)21-7-5-6-8-22(21)30-2/h5-8,20H,3-4,9-19H2,1-2H3,(H,25,29).
What are the key properties of N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide?
N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 446.59 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 118716722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).