N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane

C28H49N3O5 — CID 142313752

IUPACN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane
SMILESCC.COC(CN(C)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1)OC
InChIInChI=1S/C26H43N3O5.C2H6/c1-28(20-25(31-2)32-3)24(30)9-17-33-16-8-23-6-4-5-22(19-23)7-13-29-14-10-26(11-15-29)21-27-12-18-34-26;1-2/h4-6,19,25,27H,7-18,20-21H2,1-3H3;1-2H3
InChIKeyMQBYFVZFIPSZRA-UHFFFAOYSA-N
MW507.72 g/mol
LogP2.74
Rot. Bonds13

About N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane

N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane (PubChem CID 142313752) has the molecular formula C28H49N3O5 and a molecular weight of 507.72 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane
PubChem CID142313752
Molecular FormulaC28H49N3O5
Molecular Weight507.72 g/mol
Exact Mass507.37
IUPAC NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane
SMILESCC.COC(CN(C)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1)OC
InChIInChI=1S/C26H43N3O5.C2H6/c1-28(20-25(31-2)32-3)24(30)9-17-33-16-8-23-6-4-5-22(19-23)7-13-29-14-10-26(11-15-29)21-27-12-18-34-26;1-2/h4-6,19,25,27H,7-18,20-21H2,1-3H3;1-2H3
InChIKeyMQBYFVZFIPSZRA-UHFFFAOYSA-N
XLogP2.74
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.72
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane?
The IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane (CID 142313752) is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane is CC.COC(CN(C)C(=O)CCOCCc1cccc(CCN2CCC3(CC2)CNCCO3)c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane?
The InChIKey is MQBYFVZFIPSZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5.C2H6/c1-28(20-25(31-2)32-3)24(30)9-17-33-16-8-23-6-4-5-22(19-23)7-13-29-14-10-26(11-15-29)21-27-12-18-34-26;1-2/h4-6,19,25,27H,7-18,20-21H2,1-3H3;1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane?
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane has a molecular weight of 507.72 g/mol, XLogP of 2.74, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[2-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethyl]phenyl]ethoxy]propanamide;ethane is sourced from PubChem (CID 142313752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).