3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate

C21H23NO7 — CID 101458472

IUPAC3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1ccc(C#CCOC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H23NO7/c1-24-16-9-8-14(11-17(16)25-2)7-6-10-29-21(23)22-15-12-18(26-3)20(28-5)19(13-15)27-4/h8-9,11-13H,10H2,1-5H3,(H,22,23)
InChIKeySXLPJJUOWLBZJW-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.33
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate

3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate (PubChem CID 101458472) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate
PubChem CID101458472
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate
SMILESCOc1ccc(C#CCOC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H23NO7/c1-24-16-9-8-14(11-17(16)25-2)7-6-10-29-21(23)22-15-12-18(26-3)20(28-5)19(13-15)27-4/h8-9,11-13H,10H2,1-5H3,(H,22,23)
InChIKeySXLPJJUOWLBZJW-UHFFFAOYSA-N
XLogP3.33
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl N-(3,4,5-trimethoxyphenyl)carbamate
CID 79346258
4-[3-[(3,4,5-trimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553402
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
2-hydroxyethyl N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]carbamate
CID 79346534
methyl N-[4-(3,4,5-trimethoxyanilino)phenyl]carbamate
CID 112989491
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
(3,4-dimethoxyphenyl)urea
CID 21197430
methyl N-[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]carbamate
CID 54966436
4-ethoxy-3-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26698623
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90549914
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate?
The IUPAC name of 3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate (CID 101458472) is 3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate is COc1ccc(C#CCOC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate?
The InChIKey is SXLPJJUOWLBZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-24-16-9-8-14(11-17(16)25-2)7-6-10-29-21(23)22-15-12-18(26-3)20(28-5)19(13-15)27-4/h8-9,11-13H,10H2,1-5H3,(H,22,23).
What are the key properties of 3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate?
3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate has a molecular weight of 401.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate is sourced from PubChem (CID 101458472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).