N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C21H21N3O3 — CID 134027547

IUPACN-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCc1nccn1Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O3/c25-21(17-6-7-18-19(14-17)27-13-12-26-18)23-9-8-20-22-10-11-24(20)15-16-4-2-1-3-5-16/h1-7,10-11,14H,8-9,12-13,15H2,(H,23,25)
InChIKeyLJCLBKOLUVVPJC-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.68
Rot. Bonds6

About N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 134027547) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID134027547
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCCc1nccn1Cc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21N3O3/c25-21(17-6-7-18-19(14-17)27-13-12-26-18)23-9-8-20-22-10-11-24(20)15-16-4-2-1-3-5-16/h1-7,10-11,14H,8-9,12-13,15H2,(H,23,25)
InChIKeyLJCLBKOLUVVPJC-UHFFFAOYSA-N
XLogP2.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-benzylimidazol-2-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 134039749
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-[2-(1-benzylimidazol-2-yl)ethyl]-3-phenoxybenzamide
CID 25358093
N-[2-(1-benzylimidazol-2-yl)ethyl]pyridine-3-carboxamide
CID 134039644
N-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethoxy-4-methoxybenzamide
CID 134027438
N-[2-(1-benzylimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 134039942
N-[2-(1-benzylimidazol-2-yl)ethyl]furan-2-carboxamide
CID 134039640
N-[2-(1-benzylimidazol-2-yl)ethyl]-3,5-dimethoxy-4-methylbenzamide
CID 134039597
N-[2-(1-benzylimidazol-2-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 134039701
N-[2-(1-benzylimidazol-2-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 134027595
N-[2-(1-benzylimidazol-2-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 86839804
N-[2-(1-benzylimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 42951665

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 134027547) is N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCCc1nccn1Cc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is LJCLBKOLUVVPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(17-6-7-18-19(14-17)27-13-12-26-18)23-9-8-20-22-10-11-24(20)15-16-4-2-1-3-5-16/h1-7,10-11,14H,8-9,12-13,15H2,(H,23,25).
What are the key properties of N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 134027547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).