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

C19H29N3O2 — CID 168891595

IUPAC2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide
SMILESCC1CCC(/N=C(\N)c2ccc3c(c2)CCC(C(C)ON)O3)CC1
InChIInChI=1S/C19H29N3O2/c1-12-3-7-16(8-4-12)22-19(20)15-6-10-18-14(11-15)5-9-17(23-18)13(2)24-21/h6,10-13,16-17H,3-5,7-9,21H2,1-2H3,(H2,20,22)
InChIKeyAEEGTMRVTBGJAT-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.94
Rot. Bonds4

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

2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide (PubChem CID 168891595) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide.

Molecular Properties

Compound Name2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide
PubChem CID168891595
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide
SMILESCC1CCC(/N=C(\N)c2ccc3c(c2)CCC(C(C)ON)O3)CC1
InChIInChI=1S/C19H29N3O2/c1-12-3-7-16(8-4-12)22-19(20)15-6-10-18-14(11-15)5-9-17(23-18)13(2)24-21/h6,10-13,16-17H,3-5,7-9,21H2,1-2H3,(H2,20,22)
InChIKeyAEEGTMRVTBGJAT-UHFFFAOYSA-N
XLogP2.94
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.94
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
The IUPAC name of 2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide (CID 168891595) is 2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide.
What is the SMILES notation for 2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
The canonical SMILES for 2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide is CC1CCC(/N=C(\N)c2ccc3c(c2)CCC(C(C)ON)O3)CC1.
What is the InChIKey of 2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
The InChIKey is AEEGTMRVTBGJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-12-3-7-16(8-4-12)22-19(20)15-6-10-18-14(11-15)5-9-17(23-18)13(2)24-21/h6,10-13,16-17H,3-5,7-9,21H2,1-2H3,(H2,20,22).
What are the key properties of 2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide?
2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide has a molecular weight of 331.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminooxyethyl)-N'-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-6-carboximidamide is sourced from PubChem (CID 168891595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).