N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide

C20H31N3O2 — CID 86779296

IUPACN'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide
SMILESN/C(=N\Cc1cccc(COC2CCOCC2)c1)N1CCCCCC1
InChIInChI=1S/C20H31N3O2/c21-20(23-10-3-1-2-4-11-23)22-15-17-6-5-7-18(14-17)16-25-19-8-12-24-13-9-19/h5-7,14,19H,1-4,8-13,15-16H2,(H2,21,22)
InChIKeyIIQQYYMCDIAJTF-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.07
Rot. Bonds5

About N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide

N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide (PubChem CID 86779296) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide
PubChem CID86779296
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide
SMILESN/C(=N\Cc1cccc(COC2CCOCC2)c1)N1CCCCCC1
InChIInChI=1S/C20H31N3O2/c21-20(23-10-3-1-2-4-11-23)22-15-17-6-5-7-18(14-17)16-25-19-8-12-24-13-9-19/h5-7,14,19H,1-4,8-13,15-16H2,(H2,21,22)
InChIKeyIIQQYYMCDIAJTF-UHFFFAOYSA-N
XLogP3.07
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111808590
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111769267
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111808676
1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808625
1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808671
N'-[[3-(methoxymethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920083
ethyl 4-[[N-ethyl-N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111765945
1-[[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803789
N'-[[3-(diethylaminomethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111051112
N'-[(3-phenylmethoxyphenyl)methyl]morpholine-4-carboximidamide
CID 111047716
N'-[(2-cyclohexyloxy-4-pyridinyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111093946
N-[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075141

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide?
The IUPAC name of N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide (CID 86779296) is N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide is N/C(=N\Cc1cccc(COC2CCOCC2)c1)N1CCCCCC1.
What is the InChIKey of N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide?
The InChIKey is IIQQYYMCDIAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c21-20(23-10-3-1-2-4-11-23)22-15-17-6-5-7-18(14-17)16-25-19-8-12-24-13-9-19/h5-7,14,19H,1-4,8-13,15-16H2,(H2,21,22).
What are the key properties of N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide?
N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide has a molecular weight of 345.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide is sourced from PubChem (CID 86779296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).