N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine

C21H29NO3S — CID 131942299

IUPACN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine
SMILESC=CCc1cc(CN(CCOC)Cc2ccsc2)cc(OC)c1OCC
InChIInChI=1S/C21H29NO3S/c1-5-7-19-12-18(13-20(24-4)21(19)25-6-2)15-22(9-10-23-3)14-17-8-11-26-16-17/h5,8,11-13,16H,1,6-7,9-10,14-15H2,2-4H3
InChIKeyBOPBNIZXYDOQNM-UHFFFAOYSA-N
MW375.53 g/mol
LogP4.53
Rot. Bonds12

About N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine

N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine (PubChem CID 131942299) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine
PubChem CID131942299
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC NameN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine
SMILESC=CCc1cc(CN(CCOC)Cc2ccsc2)cc(OC)c1OCC
InChIInChI=1S/C21H29NO3S/c1-5-7-19-12-18(13-20(24-4)21(19)25-6-2)15-22(9-10-23-3)14-17-8-11-26-16-17/h5,8,11-13,16H,1,6-7,9-10,14-15H2,2-4H3
InChIKeyBOPBNIZXYDOQNM-UHFFFAOYSA-N
XLogP4.53
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine?
The IUPAC name of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine (CID 131942299) is N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine.
What is the SMILES notation for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine?
The canonical SMILES for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine is C=CCc1cc(CN(CCOC)Cc2ccsc2)cc(OC)c1OCC.
What is the InChIKey of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine?
The InChIKey is BOPBNIZXYDOQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-5-7-19-12-18(13-20(24-4)21(19)25-6-2)15-22(9-10-23-3)14-17-8-11-26-16-17/h5,8,11-13,16H,1,6-7,9-10,14-15H2,2-4H3.
What are the key properties of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine?
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine has a molecular weight of 375.53 g/mol, XLogP of 4.53, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine is sourced from PubChem (CID 131942299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).