1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide

C21H22BrNO3 — CID 46418726

IUPAC1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)C1(c2ccc(Br)cc2)CCCC1
InChIInChI=1S/C21H22BrNO3/c22-17-6-4-16(5-7-17)21(9-1-2-10-21)20(24)23-14-15-3-8-18-19(13-15)26-12-11-25-18/h3-8,13H,1-2,9-12,14H2,(H,23,24)
InChIKeyIOQPORBFQBRTOW-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.35
Rot. Bonds4

About 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide

1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide (PubChem CID 46418726) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide
PubChem CID46418726
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)C1(c2ccc(Br)cc2)CCCC1
InChIInChI=1S/C21H22BrNO3/c22-17-6-4-16(5-7-17)21(9-1-2-10-21)20(24)23-14-15-3-8-18-19(13-15)26-12-11-25-18/h3-8,13H,1-2,9-12,14H2,(H,23,24)
InChIKeyIOQPORBFQBRTOW-UHFFFAOYSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 55451108
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 55743758
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(methanesulfonamido)phenyl]cyclohexane-1-carboxamide
CID 53110526
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 113198650
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 39696834
3-[[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]methyl]-N-methylbenzamide
CID 33205066
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 113198645
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-fluorophenyl)cyclohexane-1-carboxamide
CID 166194047
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 55679093
1-(4-bromophenyl)-N-(furan-2-ylmethyl)cyclopentane-1-carboxamide
CID 2214985
1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carbohydrazide
CID 116844402
4-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxane-4-carboxamide
CID 56579623

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide (CID 46418726) is 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide is O=C(NCc1ccc2c(c1)OCCO2)C1(c2ccc(Br)cc2)CCCC1.
What is the InChIKey of 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide?
The InChIKey is IOQPORBFQBRTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c22-17-6-4-16(5-7-17)21(9-1-2-10-21)20(24)23-14-15-3-8-18-19(13-15)26-12-11-25-18/h3-8,13H,1-2,9-12,14H2,(H,23,24).
What are the key properties of 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide?
1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide has a molecular weight of 416.32 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 46418726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).