N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine

C22H30N6O — CID 11993700

IUPACN'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1cccc2[nH]c(CN(C)C3CCOc4cccnc43)nc12
InChIInChI=1S/C22H30N6O/c1-26(2)12-13-27(3)17-8-5-7-16-21(17)25-20(24-16)15-28(4)18-10-14-29-19-9-6-11-23-22(18)19/h5-9,11,18H,10,12-15H2,1-4H3,(H,24,25)
InChIKeyTWHQHYXHCMWNFW-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.91
Rot. Bonds7

About N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 11993700) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID11993700
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1cccc2[nH]c(CN(C)C3CCOc4cccnc43)nc12
InChIInChI=1S/C22H30N6O/c1-26(2)12-13-27(3)17-8-5-7-16-21(17)25-20(24-16)15-28(4)18-10-14-29-19-9-6-11-23-22(18)19/h5-9,11,18H,10,12-15H2,1-4H3,(H,24,25)
InChIKeyTWHQHYXHCMWNFW-UHFFFAOYSA-N
XLogP2.91
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 11993700) is N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1cccc2[nH]c(CN(C)C3CCOc4cccnc43)nc12.
What is the InChIKey of N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is TWHQHYXHCMWNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-26(2)12-13-27(3)17-8-5-7-16-21(17)25-20(24-16)15-28(4)18-10-14-29-19-9-6-11-23-22(18)19/h5-9,11,18H,10,12-15H2,1-4H3,(H,24,25).
What are the key properties of N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 394.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl(methyl)amino]methyl]-1H-benzimidazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 11993700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).