trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide

C22H27NO5 — CID 71562999

IUPACtrans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1cc([C@H]2C[C@@]2(CO)C(=O)NCc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H27NO5/c1-14-5-7-15(8-6-14)12-23-21(25)22(13-24)11-17(22)16-9-18(26-2)20(28-4)19(10-16)27-3/h5-10,17,24H,11-13H2,1-4H3,(H,23,25)/t17-,22+/m1/s1
InChIKeyZRQIJJNHVZOBLL-VGSWGCGISA-N
MW385.46 g/mol
LogP2.80
Rot. Bonds8

About trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 71562999) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
PubChem CID71562999
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nametrans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1cc([C@H]2C[C@@]2(CO)C(=O)NCc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H27NO5/c1-14-5-7-15(8-6-14)12-23-21(25)22(13-24)11-17(22)16-9-18(26-2)20(28-4)19(10-16)27-3/h5-10,17,24H,11-13H2,1-4H3,(H,23,25)/t17-,22+/m1/s1
InChIKeyZRQIJJNHVZOBLL-VGSWGCGISA-N
XLogP2.80
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide
CID 71562997
cis-ethyl (1S,2S)-1-[(4-methylphenyl)methylcarbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 71562176
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
4-methyl-4-N-[(4-methylphenyl)methyl]-1-N-(3,4,5-trimethoxyphenyl)piperidine-1,4-dicarboxamide
CID 53070862
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
2-amino-3,4,5-trimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 110181256
2-(2,3-dimethoxyphenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 112978354
1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46775352
4,6,7-trimethoxy-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 39904436
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
cis-ethyl (1S,2S)-1-(2-phenylethylcarbamoyl)-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylate
CID 86302942

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide (CID 71562999) is trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide is COc1cc([C@H]2C[C@@]2(CO)C(=O)NCc2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is ZRQIJJNHVZOBLL-VGSWGCGISA-N. The full InChI is InChI=1S/C22H27NO5/c1-14-5-7-15(8-6-14)12-23-21(25)22(13-24)11-17(22)16-9-18(26-2)20(28-4)19(10-16)27-3/h5-10,17,24H,11-13H2,1-4H3,(H,23,25)/t17-,22+/m1/s1.
What are the key properties of trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-(hydroxymethyl)-N-[(4-methylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 71562999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).