N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine

C21H34F2N4 — CID 123791452

IUPACN-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine
SMILESCNN1CCC(CN(CNC2CCCCC2)Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H34F2N4/c1-24-27-9-7-17(8-10-27)14-26(16-25-21-5-3-2-4-6-21)15-18-11-19(22)13-20(23)12-18/h11-13,17,21,24-25H,2-10,14-16H2,1H3
InChIKeyYRROCAWUAPQZDE-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.49
Rot. Bonds8

About N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine

N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine (PubChem CID 123791452) has the molecular formula C21H34F2N4 and a molecular weight of 380.53 g/mol. Its IUPAC name is N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine.

Molecular Properties

Compound NameN-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine
PubChem CID123791452
Molecular FormulaC21H34F2N4
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC NameN-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine
SMILESCNN1CCC(CN(CNC2CCCCC2)Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H34F2N4/c1-24-27-9-7-17(8-10-27)14-26(16-25-21-5-3-2-4-6-21)15-18-11-19(22)13-20(23)12-18/h11-13,17,21,24-25H,2-10,14-16H2,1H3
InChIKeyYRROCAWUAPQZDE-UHFFFAOYSA-N
XLogP3.49
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine?
The IUPAC name of N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine (CID 123791452) is N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine.
What is the SMILES notation for N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine?
The canonical SMILES for N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine is CNN1CCC(CN(CNC2CCCCC2)Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine?
The InChIKey is YRROCAWUAPQZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2N4/c1-24-27-9-7-17(8-10-27)14-26(16-25-21-5-3-2-4-6-21)15-18-11-19(22)13-20(23)12-18/h11-13,17,21,24-25H,2-10,14-16H2,1H3.
What are the key properties of N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine?
N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine has a molecular weight of 380.53 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N'-[(3,5-difluorophenyl)methyl]-N'-[[1-(methylamino)piperidin-4-yl]methyl]methanediamine is sourced from PubChem (CID 123791452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).