N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline

C22H25N3O2 — CID 78895190

IUPACN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1C
InChIInChI=1S/C22H25N3O2/c1-15-5-7-19(11-16(15)2)23-13-18-14-25(3)24-22(18)17-6-8-20-21(12-17)27-10-4-9-26-20/h5-8,11-12,14,23H,4,9-10,13H2,1-3H3
InChIKeyMSHHMIKRGNEHKX-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.48
Rot. Bonds4

About N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline

N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline (PubChem CID 78895190) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline
PubChem CID78895190
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1C
InChIInChI=1S/C22H25N3O2/c1-15-5-7-19(11-16(15)2)23-13-18-14-25(3)24-22(18)17-6-8-20-21(12-17)27-10-4-9-26-20/h5-8,11-12,14,23H,4,9-10,13H2,1-3H3
InChIKeyMSHHMIKRGNEHKX-UHFFFAOYSA-N
XLogP4.48
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine
CID 126771271
1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 35593419
2-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-5-N,5-N-dimethylpyridine-2,5-diamine
CID 126795379
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4-[(dimethylamino)methyl]pyridin-2-amine
CID 126773169
1-[3-(3,4-dimethylphenyl)-1-methylpyrazol-4-yl]-N-methylmethanamine
CID 39096758
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 34750200
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 119122972
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
CID 124542980
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine
CID 119163929
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 119109571
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 38050801

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline?
The IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline (CID 78895190) is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline is Cc1ccc(NCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1C.
What is the InChIKey of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline?
The InChIKey is MSHHMIKRGNEHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-5-7-19(11-16(15)2)23-13-18-14-25(3)24-22(18)17-6-8-20-21(12-17)27-10-4-9-26-20/h5-8,11-12,14,23H,4,9-10,13H2,1-3H3.
What are the key properties of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline?
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline has a molecular weight of 363.46 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline is sourced from PubChem (CID 78895190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).