N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

C27H34N4O2 — CID 42892462

IUPACN-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C27H34N4O2/c1-2-30-13-6-10-24(30)18-28-17-23-20-31(19-21-8-4-3-5-9-21)29-27(23)22-11-12-25-26(16-22)33-15-7-14-32-25/h3-5,8-9,11-12,16,20,24,28H,2,6-7,10,13-15,17-19H2,1H3
InChIKeyQAFNIZBHMVYWFJ-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.33
Rot. Bonds8

About N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 42892462) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID42892462
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C27H34N4O2/c1-2-30-13-6-10-24(30)18-28-17-23-20-31(19-21-8-4-3-5-9-21)29-27(23)22-11-12-25-26(16-22)33-15-7-14-32-25/h3-5,8-9,11-12,16,20,24,28H,2,6-7,10,13-15,17-19H2,1H3
InChIKeyQAFNIZBHMVYWFJ-UHFFFAOYSA-N
XLogP4.33
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine
CID 70775023
N-[(1-benzylindol-3-yl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 124830690
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
(3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine
CID 25385660
1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
CID 124545865
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
CID 26329573
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine
CID 125114753
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(2-methylphenyl)methyl]methanamine
CID 51627850
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 34750200
1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 8972985
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-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 42892462) is N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCN1CCCC1CNCc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is QAFNIZBHMVYWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-30-13-6-10-24(30)18-28-17-23-20-31(19-21-8-4-3-5-9-21)29-27(23)22-11-12-25-26(16-22)33-15-7-14-32-25/h3-5,8-9,11-12,16,20,24,28H,2,6-7,10,13-15,17-19H2,1H3.
What are the key properties of N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 446.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 42892462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).