2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C21H32N4O3 — CID 110036595

IUPAC2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NCC1COC2(CCCCC2)O1
InChIInChI=1S/C21H32N4O3/c1-25(2)19(26)15-24-20(22-13-17-9-5-3-6-10-17)23-14-18-16-27-21(28-18)11-7-4-8-12-21/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3,(H2,22,23,24)
InChIKeyQYZSQPLJSGGFTK-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.89
Rot. Bonds6

About 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110036595) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110036595
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NCC1COC2(CCCCC2)O1
InChIInChI=1S/C21H32N4O3/c1-25(2)19(26)15-24-20(22-13-17-9-5-3-6-10-17)23-14-18-16-27-21(28-18)11-7-4-8-12-21/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3,(H2,22,23,24)
InChIKeyQYZSQPLJSGGFTK-UHFFFAOYSA-N
XLogP1.89
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033671
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035674
2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035811
N,N-dimethyl-2-[[(2-phenylethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110033666
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037029
1-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571058
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037082
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-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174
2-[[(cyclopentylamino)-(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036122
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110036595) is 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)NCC1COC2(CCCCC2)O1.
What is the InChIKey of 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is QYZSQPLJSGGFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-25(2)19(26)15-24-20(22-13-17-9-5-3-6-10-17)23-14-18-16-27-21(28-18)11-7-4-8-12-21/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 388.51 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110036595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).