N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial

C26H41N5O3 — CID 170572527

IUPACN-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial
SMILESCNC.Cn1c(=O)n(C(C=O)CCC=O)c2cccc(C3CCN(CC4CCNCC4)CC3)c21
InChIInChI=1S/C24H34N4O3.C2H7N/c1-26-23-21(19-9-13-27(14-10-19)16-18-7-11-25-12-8-18)5-2-6-22(23)28(24(26)31)20(17-30)4-3-15-29;1-3-2/h2,5-6,15,17-20,25H,3-4,7-14,16H2,1H3;3H,1-2H3
InChIKeyVJLNNRGCGGWWCV-UHFFFAOYSA-N
MW471.65 g/mol
LogP2.07
Rot. Bonds8

About N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial

N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial (PubChem CID 170572527) has the molecular formula C26H41N5O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial.

Molecular Properties

Compound NameN-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial
PubChem CID170572527
Molecular FormulaC26H41N5O3
Molecular Weight471.65 g/mol
Exact Mass471.32
IUPAC NameN-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial
SMILESCNC.Cn1c(=O)n(C(C=O)CCC=O)c2cccc(C3CCN(CC4CCNCC4)CC3)c21
InChIInChI=1S/C24H34N4O3.C2H7N/c1-26-23-21(19-9-13-27(14-10-19)16-18-7-11-25-12-8-18)5-2-6-22(23)28(24(26)31)20(17-30)4-3-15-29;1-3-2/h2,5-6,15,17-20,25H,3-4,7-14,16H2,1H3;3H,1-2H3
InChIKeyVJLNNRGCGGWWCV-UHFFFAOYSA-N
XLogP2.07
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
CID 170320387
4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
CID 156861045
N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide
CID 170092912
3-methyl-1-piperazin-2-yl-4-piperidin-4-ylbenzimidazol-2-one
CID 175089571
(4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium
CID 174270689
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
tert-butyl N-[(2R)-1-[4-[[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidin-1-yl]methyl]cyclohexyl]oxypropan-2-yl]carbamate
CID 170951855
N-methyl-2-[3-methyl-5-[4-[methyl(piperidin-4-ylmethyl)amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]-5-oxopentanamide
CID 167091563
4-(2,6-difluorophenyl)-1-(piperidin-4-ylmethyl)piperidine
CID 120851603
3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 175814867
N-methyl-2-[3-methyl-5-[1-(5-methyl-2-propylhexyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-5-oxopentanamide
CID 176968655
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial?
The IUPAC name of N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial (CID 170572527) is N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial.
What is the SMILES notation for N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial?
The canonical SMILES for N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial is CNC.Cn1c(=O)n(C(C=O)CCC=O)c2cccc(C3CCN(CC4CCNCC4)CC3)c21.
What is the InChIKey of N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial?
The InChIKey is VJLNNRGCGGWWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.C2H7N/c1-26-23-21(19-9-13-27(14-10-19)16-18-7-11-25-12-8-18)5-2-6-22(23)28(24(26)31)20(17-30)4-3-15-29;1-3-2/h2,5-6,15,17-20,25H,3-4,7-14,16H2,1H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial?
N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial has a molecular weight of 471.65 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial is sourced from PubChem (CID 170572527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).