N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide

C20H19BrClNO3 — CID 55889444

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1CC1c1ccccc1Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H19BrClNO3/c1-11(13-9-18-19(10-16(13)21)26-7-6-25-18)23-20(24)15-8-14(15)12-4-2-3-5-17(12)22/h2-5,9-11,14-15H,6-8H2,1H3,(H,23,24)
InChIKeyUFIZTROHCVUQLQ-UHFFFAOYSA-N
MW436.73 g/mol
LogP4.85
Rot. Bonds4

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide (PubChem CID 55889444) has the molecular formula C20H19BrClNO3 and a molecular weight of 436.73 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
PubChem CID55889444
Molecular FormulaC20H19BrClNO3
Molecular Weight436.73 g/mol
Exact Mass435.02
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1CC1c1ccccc1Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H19BrClNO3/c1-11(13-9-18-19(10-16(13)21)26-7-6-25-18)23-20(24)15-8-14(15)12-4-2-3-5-17(12)22/h2-5,9-11,14-15H,6-8H2,1H3,(H,23,24)
InChIKeyUFIZTROHCVUQLQ-UHFFFAOYSA-N
XLogP4.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 51291710
2-(2-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]cyclopropane-1-carboxamide
CID 55907604
2-(2-chlorophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropane-1-carboxamide
CID 55921576
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 119225300
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55890215
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120624260
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 119360646
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119188260
(2S)-2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119362074
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55890217
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide (CID 55889444) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide is CC(NC(=O)C1CC1c1ccccc1Cl)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is UFIZTROHCVUQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClNO3/c1-11(13-9-18-19(10-16(13)21)26-7-6-25-18)23-20(24)15-8-14(15)12-4-2-3-5-17(12)22/h2-5,9-11,14-15H,6-8H2,1H3,(H,23,24).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 436.73 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 55889444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).