N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide

C18H25N3O4 — CID 7647171

IUPACN'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
SMILESCN(C)c1ccc(NC(=O)C(=O)NC[C@@H]2COC3(CCCC3)O2)cc1
InChIInChI=1S/C18H25N3O4/c1-21(2)14-7-5-13(6-8-14)20-17(23)16(22)19-11-15-12-24-18(25-15)9-3-4-10-18/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1
InChIKeyWRONJNGSCRVUBD-OAHLLOKOSA-N
MW347.42 g/mol
LogP1.49
Rot. Bonds4

About N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide

N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide (PubChem CID 7647171) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
PubChem CID7647171
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
SMILESCN(C)c1ccc(NC(=O)C(=O)NC[C@@H]2COC3(CCCC3)O2)cc1
InChIInChI=1S/C18H25N3O4/c1-21(2)14-7-5-13(6-8-14)20-17(23)16(22)19-11-15-12-24-18(25-15)9-3-4-10-18/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1
InChIKeyWRONJNGSCRVUBD-OAHLLOKOSA-N
XLogP1.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(4-acetamidophenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423650
N'-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)oxamide
CID 18583871
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 7423716
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18584028
N'-(3,4-dimethoxyphenyl)-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)oxamide
CID 18584032
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 7423725
N'-(3,4-dimethoxyphenyl)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423674
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 7423612
N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7423776
N'-(3-chlorophenyl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]oxamide
CID 7423611
N'-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N-methyloxamide
CID 18583865
N'-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7585533

Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
The IUPAC name of N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide (CID 7647171) is N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide.
What is the SMILES notation for N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
The canonical SMILES for N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide is CN(C)c1ccc(NC(=O)C(=O)NC[C@@H]2COC3(CCCC3)O2)cc1.
What is the InChIKey of N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
The InChIKey is WRONJNGSCRVUBD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-21(2)14-7-5-13(6-8-14)20-17(23)16(22)19-11-15-12-24-18(25-15)9-3-4-10-18/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1.
What are the key properties of N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide?
N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide has a molecular weight of 347.42 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethylamino)phenyl]-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide is sourced from PubChem (CID 7647171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).