2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C21H39N5O4 — CID 110034137

IUPAC2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCC1COC2(CCCCC2)O1
InChIInChI=1S/C21H39N5O4/c1-25(2)19(27)16-24-20(22-9-6-10-26-11-13-28-14-12-26)23-15-18-17-29-21(30-18)7-4-3-5-8-21/h18H,3-17H2,1-2H3,(H2,22,23,24)
InChIKeyXIRAMUNMDKQVMQ-UHFFFAOYSA-N
MW425.57 g/mol
LogP0.41
Rot. Bonds8

About 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110034137) has the molecular formula C21H39N5O4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110034137
Molecular FormulaC21H39N5O4
Molecular Weight425.57 g/mol
Exact Mass425.30
IUPAC Name2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCC1COC2(CCCCC2)O1
InChIInChI=1S/C21H39N5O4/c1-25(2)19(27)16-24-20(22-9-6-10-26-11-13-28-14-12-26)23-15-18-17-29-21(30-18)7-4-3-5-8-21/h18H,3-17H2,1-2H3,(H2,22,23,24)
InChIKeyXIRAMUNMDKQVMQ-UHFFFAOYSA-N
XLogP0.41
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034141
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034140
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035674
2-[[(2-methoxyethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035150
2-[[(cyclohexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036093
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide
CID 110036111
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide
CID 110036095
2-[[(cyclopentylamino)-(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036122
N'-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 7645739
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110045830
N,N-dimethyl-2-[[[3-(4-methylpiperidin-1-yl)propylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide
CID 111777632
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037029

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110034137) is 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)NCC1COC2(CCCCC2)O1.
What is the InChIKey of 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is XIRAMUNMDKQVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4/c1-25(2)19(27)16-24-20(22-9-6-10-26-11-13-28-14-12-26)23-15-18-17-29-21(30-18)7-4-3-5-8-21/h18H,3-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 425.57 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110034137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).