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

C21H24N4O3 — CID 38050801

IUPACN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
SMILESCOc1ncccc1CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H24N4O3/c1-25-14-17(13-22-12-16-5-3-8-23-21(16)26-2)20(24-25)15-6-7-18-19(11-15)28-10-4-9-27-18/h3,5-8,11,14,22H,4,9-10,12-13H2,1-2H3
InChIKeyKMKDKARUBSSAAZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.94
Rot. Bonds6

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

N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine (PubChem CID 38050801) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
PubChem CID38050801
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
SMILESCOc1ncccc1CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H24N4O3/c1-25-14-17(13-22-12-16-5-3-8-23-21(16)26-2)20(24-25)15-6-7-18-19(11-15)28-10-4-9-27-18/h3,5-8,11,14,22H,4,9-10,12-13H2,1-2H3
InChIKeyKMKDKARUBSSAAZ-UHFFFAOYSA-N
XLogP2.94
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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]propan-1-amine
CID 34748017
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
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]-4-[(dimethylamino)methyl]pyridin-2-amine
CID 126773169
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
1-[4-(1H-benzimidazol-2-yl)phenyl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
CID 167787601
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline
CID 78895190
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]-4,6-dimethylpyridin-2-amine
CID 126771271
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine
CID 119108528

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]-1-(2-methoxy-3-pyridinyl)methanamine?
The IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine (CID 38050801) is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine.
What is the SMILES notation for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
The canonical SMILES for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine is COc1ncccc1CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
The InChIKey is KMKDKARUBSSAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-25-14-17(13-22-12-16-5-3-8-23-21(16)26-2)20(24-25)15-6-7-18-19(11-15)28-10-4-9-27-18/h3,5-8,11,14,22H,4,9-10,12-13H2,1-2H3.
What are the key properties of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine?
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine has a molecular weight of 380.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-1-(2-methoxy-3-pyridinyl)methanamine is sourced from PubChem (CID 38050801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).