N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide

C22H25NO3 — CID 55919900

IUPACN-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)cc1
InChIInChI=1S/C22H25NO3/c1-14(2)15-3-7-17(8-4-15)22(24)23-21(16-5-6-16)18-9-10-19-20(13-18)26-12-11-25-19/h3-4,7-10,13-14,16,21H,5-6,11-12H2,1-2H3,(H,23,24)
InChIKeyUMQQIGUSTVQJOS-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.46
Rot. Bonds5

About N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide (PubChem CID 55919900) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
PubChem CID55919900
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC NameN-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)cc1
InChIInChI=1S/C22H25NO3/c1-14(2)15-3-7-17(8-4-15)22(24)23-21(16-5-6-16)18-9-10-19-20(13-18)26-12-11-25-19/h3-4,7-10,13-14,16,21H,5-6,11-12H2,1-2H3,(H,23,24)
InChIKeyUMQQIGUSTVQJOS-UHFFFAOYSA-N
XLogP4.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 119037365
4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
CID 55921711
4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182242
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 60549295
2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide
CID 60549081
4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 96567639
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 55923819
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide (CID 55919900) is N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide?
The InChIKey is UMQQIGUSTVQJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14(2)15-3-7-17(8-4-15)22(24)23-21(16-5-6-16)18-9-10-19-20(13-18)26-12-11-25-19/h3-4,7-10,13-14,16,21H,5-6,11-12H2,1-2H3,(H,23,24).
What are the key properties of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide?
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide has a molecular weight of 351.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 55919900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).