N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine

C23H31F3N4O — CID 147044424

IUPACN-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine
SMILESCN(CCN(C)C1(CNc2cccc(C(F)(F)F)n2)CCOCC1)Cc1ccccc1
InChIInChI=1S/C23H31F3N4O/c1-29(17-19-7-4-3-5-8-19)13-14-30(2)22(11-15-31-16-12-22)18-27-21-10-6-9-20(28-21)23(24,25)26/h3-10H,11-18H2,1-2H3,(H,27,28)
InChIKeyBABWWLDVMFPYDV-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.13
Rot. Bonds9

About N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine

N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine (PubChem CID 147044424) has the molecular formula C23H31F3N4O and a molecular weight of 436.52 g/mol. Its IUPAC name is N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine
PubChem CID147044424
Molecular FormulaC23H31F3N4O
Molecular Weight436.52 g/mol
Exact Mass436.24
IUPAC NameN-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine
SMILESCN(CCN(C)C1(CNc2cccc(C(F)(F)F)n2)CCOCC1)Cc1ccccc1
InChIInChI=1S/C23H31F3N4O/c1-29(17-19-7-4-3-5-8-19)13-14-30(2)22(11-15-31-16-12-22)18-27-21-10-6-9-20(28-21)23(24,25)26/h3-10H,11-18H2,1-2H3,(H,27,28)
InChIKeyBABWWLDVMFPYDV-UHFFFAOYSA-N
XLogP4.13
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine with MolForge

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Related Compounds

Nct-503
CID 118796328
6-{[(3r,4r)-4-(2-{[2,2-Difluoro-2-(3-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 46191083
N'-[6-[2-(6-Azanyl-4-Methyl-Pyridin-2-Yl)ethyl]pyridin-2-Yl]-N,N'-Dimethyl-Ethane-1,2-Diamine
CID 91808025
N-((6-amino-2-methylpyridin-3-yl)methyl)-2-(3-(2,2-difluoro-2-phenylethylamino)-6-methyl-2-oxopyrazin-1(2H)-yl)acetamide
CID 11762017
6-{[(3r,4r)-4-(2-{[2,2-Difluoro-2-(4-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 49837755
N-[[4-[4-(3-methoxypropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126509156
N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126509231
N-[[4-[4-(2-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126509529
N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126509586
N-[[4-(4-propylpiperazin-1-yl)oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126509802
N-[[4-[4-(2-methylpropyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126509877
N-[(4-piperazin-1-yloxan-4-yl)methyl]-N-[6-(trifluoromethyl)pyridin-2-yl]propanamide
CID 126539128

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine?
The IUPAC name of N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine (CID 147044424) is N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine?
The canonical SMILES for N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine is CN(CCN(C)C1(CNc2cccc(C(F)(F)F)n2)CCOCC1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine?
The InChIKey is BABWWLDVMFPYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O/c1-29(17-19-7-4-3-5-8-19)13-14-30(2)22(11-15-31-16-12-22)18-27-21-10-6-9-20(28-21)23(24,25)26/h3-10H,11-18H2,1-2H3,(H,27,28).
What are the key properties of N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine?
N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine has a molecular weight of 436.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 147044424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).