2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide

C18H28N4O2 — CID 170736323

IUPAC2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide
SMILESCC(ON)C1CCc2cc(/C(N)=N/CC3CCNCC3)ccc2O1
InChIInChI=1S/C18H28N4O2/c1-12(24-20)16-4-2-14-10-15(3-5-17(14)23-16)18(19)22-11-13-6-8-21-9-7-13/h3,5,10,12-13,16,21H,2,4,6-9,11,20H2,1H3,(H2,19,22)
InChIKeyNMLRYTWOFZRVJU-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.36
Rot. Bonds5

About 2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide

2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide (PubChem CID 170736323) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide.

Molecular Properties

Compound Name2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide
PubChem CID170736323
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide
SMILESCC(ON)C1CCc2cc(/C(N)=N/CC3CCNCC3)ccc2O1
InChIInChI=1S/C18H28N4O2/c1-12(24-20)16-4-2-14-10-15(3-5-17(14)23-16)18(19)22-11-13-6-8-21-9-7-13/h3,5,10,12-13,16,21H,2,4,6-9,11,20H2,1H3,(H2,19,22)
InChIKeyNMLRYTWOFZRVJU-UHFFFAOYSA-N
XLogP1.36
TPSA94.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Ethyl-5-fluorospiro[1,3-benzoxazine-2,4'-piperidine]-4-amine
CID 56974031
N'-[(4-amino-1-fluorocyclohexyl)methyl]-2-(1-aminooxyethyl)-3,4-dihydro-2H-chromene-6-carboximidamide
CID 170736294
2-[2-(2-methoxyethoxy)-3-(4-methoxyphenyl)phenyl]-4,5-dihydro-1H-imidazole
CID 9883814
2-[2-(2-methoxyethoxy)-5-(4-methoxyphenyl)phenyl]-4,5-dihydro-1H-imidazole
CID 53938547
2-[2-(2-methoxyethoxy)-5-(3-methoxyphenyl)phenyl]-4,5-dihydro-1H-imidazole
CID 53981491
2-[2-(2-methoxyethoxy)-5-(2-methoxyphenyl)phenyl]-4,5-dihydro-1H-imidazole
CID 54397244
2-[2-(2-methoxyethoxy)-5-(4-methoxyphenyl)phenyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 70302000
3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-N'-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidamide
CID 87720951
N'-hydroxy-4-methoxy-3-(morpholin-2-ylmethyl)benzenecarboximidamide
CID 90798622
4-[4-[7-(Diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide
CID 118151536
4-[4-[8-(Diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide
CID 118151538
4-butoxy-N'-piperidin-4-ylbenzenecarboximidamide
CID 132029973

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
The IUPAC name of 2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide (CID 170736323) is 2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide.
What is the SMILES notation for 2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
The canonical SMILES for 2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide is CC(ON)C1CCc2cc(/C(N)=N/CC3CCNCC3)ccc2O1.
What is the InChIKey of 2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
The InChIKey is NMLRYTWOFZRVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-12(24-20)16-4-2-14-10-15(3-5-17(14)23-16)18(19)22-11-13-6-8-21-9-7-13/h3,5,10,12-13,16,21H,2,4,6-9,11,20H2,1H3,(H2,19,22).
What are the key properties of 2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide has a molecular weight of 332.45 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminooxyethyl)-N'-(piperidin-4-ylmethyl)-3,4-dihydro-2H-chromene-6-carboximidamide is sourced from PubChem (CID 170736323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).