N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide

C21H20Cl2N4O3 — CID 70539497

IUPACN'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide
SMILESCOc1ccc(/N=C\N)c([C@@H]2CO[C@](Cc3ncc[nH]3)(c3ccc(Cl)cc3Cl)O2)c1
InChIInChI=1S/C21H20Cl2N4O3/c1-28-14-3-5-18(27-12-24)15(9-14)19-11-29-21(30-19,10-20-25-6-7-26-20)16-4-2-13(22)8-17(16)23/h2-9,12,19H,10-11H2,1H3,(H2,24,27)(H,25,26)/t19-,21-/m0/s1
InChIKeyCGXQUGTWRIGEPR-FPOVZHCZSA-N
MW447.32 g/mol
LogP4.53
Rot. Bonds6

About N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide

N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide (PubChem CID 70539497) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide.

Molecular Properties

Compound NameN'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide
PubChem CID70539497
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC NameN'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide
SMILESCOc1ccc(/N=C\N)c([C@@H]2CO[C@](Cc3ncc[nH]3)(c3ccc(Cl)cc3Cl)O2)c1
InChIInChI=1S/C21H20Cl2N4O3/c1-28-14-3-5-18(27-12-24)15(9-14)19-11-29-21(30-19,10-20-25-6-7-26-20)16-4-2-13(22)8-17(16)23/h2-9,12,19H,10-11H2,1H3,(H2,24,27)(H,25,26)/t19-,21-/m0/s1
InChIKeyCGXQUGTWRIGEPR-FPOVZHCZSA-N
XLogP4.53
TPSA94.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88665031
4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazol-5-one
CID 70098454
4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,2,4-triazol-3-one
CID 54072616
2-[[2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1H-imidazole
CID 19737404
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[[4-[2-(1H-imidazol-2-yl)ethyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54075207
2-[[6-chloro-3-[(2,4-dichlorophenyl)methoxy]-2H-1-benzothiophen-3-yl]methyl]-1H-imidazole
CID 20523176
[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 15314297
2-[7-(2-chloro-4-methoxyphenoxy)heptyl]-1H-imidazole
CID 18921827
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrazole
CID 54282452
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 54163876
[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88719732
5-[[4-(2-chloro-1,2-difluoroethenoxy)-2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
CID 154479233

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide?
The IUPAC name of N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide (CID 70539497) is N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide.
What is the SMILES notation for N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide?
The canonical SMILES for N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide is COc1ccc(/N=C\N)c([C@@H]2CO[C@](Cc3ncc[nH]3)(c3ccc(Cl)cc3Cl)O2)c1.
What is the InChIKey of N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide?
The InChIKey is CGXQUGTWRIGEPR-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-28-14-3-5-18(27-12-24)15(9-14)19-11-29-21(30-19,10-20-25-6-7-26-20)16-4-2-13(22)8-17(16)23/h2-9,12,19H,10-11H2,1H3,(H2,24,27)(H,25,26)/t19-,21-/m0/s1.
What are the key properties of N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide?
N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide has a molecular weight of 447.32 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]-4-methoxyphenyl]methanimidamide is sourced from PubChem (CID 70539497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).