N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide

C30H46N4O5 — CID 142313739

IUPACN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide
SMILESCOC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)C/N=C/C=C\C=C\NCCO3)c1)OC
InChIInChI=1S/C30H46N4O5/c1-33(24-29(36-2)37-3)28(35)11-20-38-19-10-26-8-7-9-27(22-26)23-34-17-12-30(13-18-34)25-32-15-6-4-5-14-31-16-21-39-30/h4-9,14-15,22,29,31H,10-13,16-21,23-25H2,1-3H3/b6-4-,14-5+,32-15+
InChIKeyFAJNWZGMFHTDBD-AVWPIBHJSA-N
MW542.72 g/mol
LogP2.81
Rot. Bonds12

About N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide

N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide (PubChem CID 142313739) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide
PubChem CID142313739
Molecular FormulaC30H46N4O5
Molecular Weight542.72 g/mol
Exact Mass542.35
IUPAC NameN-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide
SMILESCOC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)C/N=C/C=C\C=C\NCCO3)c1)OC
InChIInChI=1S/C30H46N4O5/c1-33(24-29(36-2)37-3)28(35)11-20-38-19-10-26-8-7-9-27(22-26)23-34-17-12-30(13-18-34)25-32-15-6-4-5-14-31-16-21-39-30/h4-9,14-15,22,29,31H,10-13,16-21,23-25H2,1-3H3/b6-4-,14-5+,32-15+
InChIKeyFAJNWZGMFHTDBD-AVWPIBHJSA-N
XLogP2.81
TPSA84.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide (CID 142313739) is N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide is COC(CN(C)C(=O)CCOCCc1cccc(CN2CCC3(CC2)C/N=C/C=C\C=C\NCCO3)c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide?
The InChIKey is FAJNWZGMFHTDBD-AVWPIBHJSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-33(24-29(36-2)37-3)28(35)11-20-38-19-10-26-8-7-9-27(22-26)23-34-17-12-30(13-18-34)25-32-15-6-4-5-14-31-16-21-39-30/h4-9,14-15,22,29,31H,10-13,16-21,23-25H2,1-3H3/b6-4-,14-5+,32-15+.
What are the key properties of N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide?
N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide has a molecular weight of 542.72 g/mol, XLogP of 2.81, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N-methyl-3-[2-[3-[[(11E,13Z)-7-oxa-3,10,16-triazaspiro[5.11]heptadeca-11,13,15-trien-3-yl]methyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 142313739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).