4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid

C25H27F3N2O5 — CID 118304252

IUPAC4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccc2c1OCCO2)c1ccc(C2CC2NCC2CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2O3.C2HF3O2/c26-23(25-14-18-2-1-3-21-22(18)28-11-10-27-21)17-8-6-16(7-9-17)19-12-20(19)24-13-15-4-5-15;3-2(4,5)1(6)7/h1-3,6-9,15,19-20,24H,4-5,10-14H2,(H,25,26);(H,6,7)
InChIKeyNESVXMJRQZEFQM-UHFFFAOYSA-N
MW492.49 g/mol
LogP3.88
Rot. Bonds7

About 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid

4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 118304252) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID118304252
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccc2c1OCCO2)c1ccc(C2CC2NCC2CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2O3.C2HF3O2/c26-23(25-14-18-2-1-3-21-22(18)28-11-10-27-21)17-8-6-16(7-9-17)19-12-20(19)24-13-15-4-5-15;3-2(4,5)1(6)7/h1-3,6-9,15,19-20,24H,4-5,10-14H2,(H,25,26);(H,6,7)
InChIKeyNESVXMJRQZEFQM-UHFFFAOYSA-N
XLogP3.88
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-benzyl-4-[2-[(2-methylphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
CID 118305002
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 90214001
4-[2-(cyclopropylmethylamino)cyclopropyl]-N-methylbenzamide
CID 174857997
4-benzamido-N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 86729911
N-[(3-cyanophenyl)methyl]-4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304064
N-[(3-cyanophenyl)methyl]-4-[2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304061
4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-(2-morpholin-4-yl-2-phenylethyl)benzamide
CID 118304795
N-benzyl-4-[(1S,2R)-2-[(2-fluoro-5-methoxyphenyl)methylamino]cyclopropyl]benzamide;2,2,2-trifluoroacetic acid
CID 118304923
N-hydroxy-4-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 175752354
N-[4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylbenzamide
CID 90213996
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid
CID 118304417

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid (CID 118304252) is 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccc2c1OCCO2)c1ccc(C2CC2NCC2CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NESVXMJRQZEFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3.C2HF3O2/c26-23(25-14-18-2-1-3-21-22(18)28-11-10-27-21)17-8-6-16(7-9-17)19-12-20(19)24-13-15-4-5-15;3-2(4,5)1(6)7/h1-3,6-9,15,19-20,24H,4-5,10-14H2,(H,25,26);(H,6,7).
What are the key properties of 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid?
4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethylamino)cyclopropyl]-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118304252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).