methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate

C21H29NO4 — CID 142221394

IUPACmethyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate
SMILESC/N=C/C1(c2ccc(OC)c(OCC3CC3)c2)CCC(C(=O)OC)CC1
InChIInChI=1S/C21H29NO4/c1-22-14-21(10-8-16(9-11-21)20(23)25-3)17-6-7-18(24-2)19(12-17)26-13-15-4-5-15/h6-7,12,14-16H,4-5,8-11,13H2,1-3H3/b22-14+
InChIKeyVGFLLWLCNQIKSL-HYARGMPZSA-N
MW359.47 g/mol
LogP3.79
Rot. Bonds7

About methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate

methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate (PubChem CID 142221394) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate
PubChem CID142221394
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namemethyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate
SMILESC/N=C/C1(c2ccc(OC)c(OCC3CC3)c2)CCC(C(=O)OC)CC1
InChIInChI=1S/C21H29NO4/c1-22-14-21(10-8-16(9-11-21)20(23)25-3)17-6-7-18(24-2)19(12-17)26-13-15-4-5-15/h6-7,12,14-16H,4-5,8-11,13H2,1-3H3/b22-14+
InChIKeyVGFLLWLCNQIKSL-HYARGMPZSA-N
XLogP3.79
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate (CID 142221394) is methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate is C/N=C/C1(c2ccc(OC)c(OCC3CC3)c2)CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate?
The InChIKey is VGFLLWLCNQIKSL-HYARGMPZSA-N. The full InChI is InChI=1S/C21H29NO4/c1-22-14-21(10-8-16(9-11-21)20(23)25-3)17-6-7-18(24-2)19(12-17)26-13-15-4-5-15/h6-7,12,14-16H,4-5,8-11,13H2,1-3H3/b22-14+.
What are the key properties of methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate?
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 142221394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).