N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide

C21H25NO4 — CID 3135718

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC
InChIInChI=1S/C21H25NO4/c1-3-11-25-18-9-8-16(13-19(18)24-2)21(23)22-14-20-17-7-5-4-6-15(17)10-12-26-20/h4-9,13,20H,3,10-12,14H2,1-2H3,(H,22,23)
InChIKeyFAAAZDJDCJDIKJ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.53
Rot. Bonds7

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide (PubChem CID 3135718) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide
PubChem CID3135718
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC
InChIInChI=1S/C21H25NO4/c1-3-11-25-18-9-8-16(13-19(18)24-2)21(23)22-14-20-17-7-5-4-6-15(17)10-12-26-20/h4-9,13,20H,3,10-12,14H2,1-2H3,(H,22,23)
InChIKeyFAAAZDJDCJDIKJ-UHFFFAOYSA-N
XLogP3.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide (CID 3135718) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide?
The InChIKey is FAAAZDJDCJDIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-11-25-18-9-8-16(13-19(18)24-2)21(23)22-14-20-17-7-5-4-6-15(17)10-12-26-20/h4-9,13,20H,3,10-12,14H2,1-2H3,(H,22,23).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide has a molecular weight of 355.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 3135718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).