1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine

C24H27Cl2N3O3 — CID 70525383

IUPAC1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine
SMILESCC(c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1)N(C)C
InChIInChI=1S/C24H27Cl2N3O3/c1-17(28(2)3)18-4-7-20(8-5-18)30-13-21-14-31-24(32-21,15-29-11-10-27-16-29)22-9-6-19(25)12-23(22)26/h4-12,16-17,21H,13-15H2,1-3H3/t17?,21-,24-/m1/s1
InChIKeyVWMQUUXPNMEDRQ-DYAPCMDWSA-N
MW476.40 g/mol
LogP5.16
Rot. Bonds8

About 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine

1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine (PubChem CID 70525383) has the molecular formula C24H27Cl2N3O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine
PubChem CID70525383
Molecular FormulaC24H27Cl2N3O3
Molecular Weight476.40 g/mol
Exact Mass475.14
IUPAC Name1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine
SMILESCC(c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1)N(C)C
InChIInChI=1S/C24H27Cl2N3O3/c1-17(28(2)3)18-4-7-20(8-5-18)30-13-21-14-31-24(32-21,15-29-11-10-27-16-29)22-9-6-19(25)12-23(22)26/h4-12,16-17,21H,13-15H2,1-3H3/t17?,21-,24-/m1/s1
InChIKeyVWMQUUXPNMEDRQ-DYAPCMDWSA-N
XLogP5.16
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine?
The IUPAC name of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine (CID 70525383) is 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine is CC(c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1)N(C)C.
What is the InChIKey of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine?
The InChIKey is VWMQUUXPNMEDRQ-DYAPCMDWSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3/c1-17(28(2)3)18-4-7-20(8-5-18)30-13-21-14-31-24(32-21,15-29-11-10-27-16-29)22-9-6-19(25)12-23(22)26/h4-12,16-17,21H,13-15H2,1-3H3/t17?,21-,24-/m1/s1.
What are the key properties of 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine?
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine has a molecular weight of 476.40 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 70525383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).