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

C22H33N5O2 — CID 119122972

IUPACN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCC(CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2)N1CCN(C)CC1
InChIInChI=1S/C22H33N5O2/c1-17(27-9-7-25(2)8-10-27)14-23-15-19-16-26(3)24-22(19)18-5-6-20-21(13-18)29-12-4-11-28-20/h5-6,13,16-17,23H,4,7-12,14-15H2,1-3H3
InChIKeyCNUQXTVIOHTUNB-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.97
Rot. Bonds6

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

N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 119122972) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID119122972
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCC(CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2)N1CCN(C)CC1
InChIInChI=1S/C22H33N5O2/c1-17(27-9-7-25(2)8-10-27)14-23-15-19-16-26(3)24-22(19)18-5-6-20-21(13-18)29-12-4-11-28-20/h5-6,13,16-17,23H,4,7-12,14-15H2,1-3H3
InChIKeyCNUQXTVIOHTUNB-UHFFFAOYSA-N
XLogP1.97
TPSA54.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-2-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of 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) is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine is CC(CNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2)N1CCN(C)CC1.
What is the InChIKey of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is CNUQXTVIOHTUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17(27-9-7-25(2)8-10-27)14-23-15-19-16-26(3)24-22(19)18-5-6-20-21(13-18)29-12-4-11-28-20/h5-6,13,16-17,23H,4,7-12,14-15H2,1-3H3.
What are the key properties of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine?
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 399.54 g/mol, XLogP of 1.97, 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]-2-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 119122972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).