N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide

C20H21ClN2O3 — CID 118450066

IUPACN'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide
SMILESC=C(Cl)c1cc(OCc2ccccc2)c(O[C@H]2CCOC2)cc1/N=C/N
InChIInChI=1S/C20H21ClN2O3/c1-14(21)17-9-19(25-11-15-5-3-2-4-6-15)20(10-18(17)23-13-22)26-16-7-8-24-12-16/h2-6,9-10,13,16H,1,7-8,11-12H2,(H2,22,23)/t16-/m0/s1
InChIKeyZQPCIGZTQLRZAJ-INIZCTEOSA-N
MW372.85 g/mol
LogP4.26
Rot. Bonds7

About N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide

N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide (PubChem CID 118450066) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide.

Molecular Properties

Compound NameN'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide
PubChem CID118450066
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC NameN'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide
SMILESC=C(Cl)c1cc(OCc2ccccc2)c(O[C@H]2CCOC2)cc1/N=C/N
InChIInChI=1S/C20H21ClN2O3/c1-14(21)17-9-19(25-11-15-5-3-2-4-6-15)20(10-18(17)23-13-22)26-16-7-8-24-12-16/h2-6,9-10,13,16H,1,7-8,11-12H2,(H2,22,23)/t16-/m0/s1
InChIKeyZQPCIGZTQLRZAJ-INIZCTEOSA-N
XLogP4.26
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(oxan-4-yloxy)-3-phenylmethoxyaniline
CID 146026850
(4-fluoro-2-phenylmethoxyphenyl)-[4-[(3R)-oxolan-3-yl]oxyphenyl]methanol
CID 69201826
4-phenylmethoxyoxane
CID 66554133
2-(oxolan-3-yloxy)benzamide
CID 68643948
2-[2-(oxolan-3-yloxy)phenyl]acetic acid
CID 80741380
3-(2-isocyanatophenoxy)oxolane
CID 71777823
1-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-3-phenylpropan-1-ol
CID 25178114
1-[2-(oxolan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117314326
4-(oxolan-3-yloxy)naphthalen-1-amine
CID 63690299
3-phenylmethoxyoxan-4-amine;hydrochloride
CID 154733293
2-[(3S)-oxolan-3-yl]oxybenzene-1,4-diamine
CID 143034204
1-(1-cyclopropylethenyl)-2-phenylmethoxybenzene
CID 175668306

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide?
The IUPAC name of N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide (CID 118450066) is N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide.
What is the SMILES notation for N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide?
The canonical SMILES for N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide is C=C(Cl)c1cc(OCc2ccccc2)c(O[C@H]2CCOC2)cc1/N=C/N.
What is the InChIKey of N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide?
The InChIKey is ZQPCIGZTQLRZAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-14(21)17-9-19(25-11-15-5-3-2-4-6-15)20(10-18(17)23-13-22)26-16-7-8-24-12-16/h2-6,9-10,13,16H,1,7-8,11-12H2,(H2,22,23)/t16-/m0/s1.
What are the key properties of N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide?
N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide has a molecular weight of 372.85 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-chloroethenyl)-5-[(3S)-oxolan-3-yl]oxy-4-phenylmethoxyphenyl]methanimidamide is sourced from PubChem (CID 118450066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).