hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate

C12H17NO5 — CID 155455592

IUPAChydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate
SMILESC/N=C(\OCO)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C12H17NO5/c1-13-12(18-7-14)8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6,14H,7H2,1-4H3/b13-12-
InChIKeyYOUMOYNHTICTDX-SEYXRHQNSA-N
MW255.27 g/mol
LogP1.06
Rot. Bonds5

About hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate

hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate (PubChem CID 155455592) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate.

Molecular Properties

Compound Namehydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate
PubChem CID155455592
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namehydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate
SMILESC/N=C(\OCO)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C12H17NO5/c1-13-12(18-7-14)8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6,14H,7H2,1-4H3/b13-12-
InChIKeyYOUMOYNHTICTDX-SEYXRHQNSA-N
XLogP1.06
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
(3,4,5-trimethoxyphenyl)methoxymethanol
CID 167081635
O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate
CID 57205689
cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
diaminomethylidene-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]azanium
CID 7689582
methyl-(3,4,5-trimethoxyphenyl)borinic acid
CID 142167144
2-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 68886270
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
2-(3,4,5-trimethoxyphenyl)guanidine
CID 10198427
N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
CID 40584793

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate?
The IUPAC name of hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate (CID 155455592) is hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate.
What is the SMILES notation for hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate?
The canonical SMILES for hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate is C/N=C(\OCO)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate?
The InChIKey is YOUMOYNHTICTDX-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H17NO5/c1-13-12(18-7-14)8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6,14H,7H2,1-4H3/b13-12-.
What are the key properties of hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate?
hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate has a molecular weight of 255.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3,4,5-trimethoxy-N-methylbenzenecarboximidate is sourced from PubChem (CID 155455592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).