methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate

C22H29N3O5 — CID 153468755

IUPACmethyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Cn2ccn(C)/c2=N\C(=O)OC(C)(C)C)cc(OCC2CC2)c1
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(27)23-20-24(4)8-9-25(20)13-16-10-17(19(26)28-5)12-18(11-16)29-14-15-6-7-15/h8-12,15H,6-7,13-14H2,1-5H3/b23-20+
InChIKeyYGQQRPZFMSUKMK-BSYVCWPDSA-N
MW415.49 g/mol
LogP3.29
Rot. Bonds6

About methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate

methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate (PubChem CID 153468755) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate
PubChem CID153468755
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namemethyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Cn2ccn(C)/c2=N\C(=O)OC(C)(C)C)cc(OCC2CC2)c1
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(27)23-20-24(4)8-9-25(20)13-16-10-17(19(26)28-5)12-18(11-16)29-14-15-6-7-15/h8-12,15H,6-7,13-14H2,1-5H3/b23-20+
InChIKeyYGQQRPZFMSUKMK-BSYVCWPDSA-N
XLogP3.29
TPSA84.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate (CID 153468755) is methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate is COC(=O)c1cc(Cn2ccn(C)/c2=N\C(=O)OC(C)(C)C)cc(OCC2CC2)c1.
What is the InChIKey of methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate?
The InChIKey is YGQQRPZFMSUKMK-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-22(2,3)30-21(27)23-20-24(4)8-9-25(20)13-16-10-17(19(26)28-5)12-18(11-16)29-14-15-6-7-15/h8-12,15H,6-7,13-14H2,1-5H3/b23-20+.
What are the key properties of methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate?
methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate has a molecular weight of 415.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 153468755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).