2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen

C26H27NO3 — CID 160727208

IUPAC2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen
SMILESCc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1cccc(CN)c1.[H][H]
InChIInChI=1S/C26H25NO3.H2/c1-17-11-18(5-7-22(17)20-4-2-3-19(12-20)15-27)13-25(28)26(9-10-26)21-6-8-23-24(14-21)30-16-29-23;/h2-8,11-12,14H,9-10,13,15-16,27H2,1H3;1H
InChIKeyRTWDZXOCPURKLD-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.94
Rot. Bonds6

About 2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen

2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen (PubChem CID 160727208) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen
PubChem CID160727208
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen
SMILESCc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1cccc(CN)c1.[H][H]
InChIInChI=1S/C26H25NO3.H2/c1-17-11-18(5-7-22(17)20-4-2-3-19(12-20)15-27)13-25(28)26(9-10-26)21-6-8-23-24(14-21)30-16-29-23;/h2-8,11-12,14H,9-10,13,15-16,27H2,1H3;1H
InChIKeyRTWDZXOCPURKLD-UHFFFAOYSA-N
XLogP4.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-ethylphenyl)-3-methylphenyl]ethanone;molecular hydrogen
CID 160733229
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
CID 123782603
3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide
CID 123945612
N-[3-[3-(aminomethyl)phenyl]-4-chlorophenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59206959
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123194744
N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide
CID 161084995
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-ethyl-3-(3-methoxyphenyl)phenyl]ethanone
CID 123964137
3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide
CID 123474277
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(3-methylphenyl)-4-(trifluoromethoxy)phenyl]ethanone
CID 123992012
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate
CID 159874126
1-[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]pyrrolidine-2,5-dione
CID 123405360
N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]-2-methylbutanamide;molecular hydrogen
CID 160924012

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen?
The IUPAC name of 2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen (CID 160727208) is 2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen.
What is the SMILES notation for 2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen?
The canonical SMILES for 2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen is Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ccc1-c1cccc(CN)c1.[H][H].
What is the InChIKey of 2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen?
The InChIKey is RTWDZXOCPURKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3.H2/c1-17-11-18(5-7-22(17)20-4-2-3-19(12-20)15-27)13-25(28)26(9-10-26)21-6-8-23-24(14-21)30-16-29-23;/h2-8,11-12,14H,9-10,13,15-16,27H2,1H3;1H.
What are the key properties of 2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen?
2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen has a molecular weight of 401.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen is sourced from PubChem (CID 160727208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).