trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide

C23H24BrNO4 — CID 52815194

IUPACtrans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H24BrNO4/c24-17-4-1-15(2-5-17)18-12-19(18)22(26)25-13-23(7-9-27-10-8-23)16-3-6-20-21(11-16)29-14-28-20/h1-6,11,18-19H,7-10,12-14H2,(H,25,26)/t18-,19+/m1/s1
InChIKeyVTHFUOONCMECEK-MOPGFXCFSA-N
MW458.35 g/mol
LogP4.15
Rot. Bonds5

About trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide (PubChem CID 52815194) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide
PubChem CID52815194
Molecular FormulaC23H24BrNO4
Molecular Weight458.35 g/mol
Exact Mass457.09
IUPAC Nametrans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)[C@H]1C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C23H24BrNO4/c24-17-4-1-15(2-5-17)18-12-19(18)22(26)25-13-23(7-9-27-10-8-23)16-3-6-20-21(11-16)29-14-28-20/h1-6,11,18-19H,7-10,12-14H2,(H,25,26)/t18-,19+/m1/s1
InChIKeyVTHFUOONCMECEK-MOPGFXCFSA-N
XLogP4.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119303787
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboxamide
CID 47873402
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
2-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide
CID 119944971
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
CID 60586843
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60586891
4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119303800
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(oxolan-2-yl)propanamide
CID 47874897

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide (CID 52815194) is trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide is O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)[C@H]1C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide?
The InChIKey is VTHFUOONCMECEK-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H24BrNO4/c24-17-4-1-15(2-5-17)18-12-19(18)22(26)25-13-23(7-9-27-10-8-23)16-3-6-20-21(11-16)29-14-28-20/h1-6,11,18-19H,7-10,12-14H2,(H,25,26)/t18-,19+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-(4-bromophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 52815194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).