N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine

C31H48N2O3 — CID 22878023

IUPACN'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine
SMILESCCCN(CCCCCCNCCc1ccc(OC)c(C)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1
InChIInChI=1S/C31H48N2O3/c1-6-20-33(27-13-14-28-26(23-27)12-16-30(35-4)31(28)36-5)21-10-8-7-9-18-32-19-17-25-11-15-29(34-3)24(2)22-25/h11-12,15-16,22,27,32H,6-10,13-14,17-21,23H2,1-5H3/t27-/m0/s1
InChIKeyWBKITFDPZLUAEW-MHZLTWQESA-N
MW496.74 g/mol
LogP5.98
Rot. Bonds16

About N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine

N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine (PubChem CID 22878023) has the molecular formula C31H48N2O3 and a molecular weight of 496.74 g/mol. Its IUPAC name is N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine.

Molecular Properties

Compound NameN'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine
PubChem CID22878023
Molecular FormulaC31H48N2O3
Molecular Weight496.74 g/mol
Exact Mass496.37
IUPAC NameN'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine
SMILESCCCN(CCCCCCNCCc1ccc(OC)c(C)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1
InChIInChI=1S/C31H48N2O3/c1-6-20-33(27-13-14-28-26(23-27)12-16-30(35-4)31(28)36-5)21-10-8-7-9-18-32-19-17-25-11-15-29(34-3)24(2)22-25/h11-12,15-16,22,27,32H,6-10,13-14,17-21,23H2,1-5H3/t27-/m0/s1
InChIKeyWBKITFDPZLUAEW-MHZLTWQESA-N
XLogP5.98
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine
CID 70065669
N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine
CID 22878060
2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol
CID 22878010
N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride
CID 70065567
N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride
CID 18925361
4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol
CID 22878026
5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one
CID 22885427
(6S)-6-[6-[2-(4-hydroxy-3-methylphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 22877944
6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexanoic acid
CID 23224897
4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol
CID 23211625
6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 22906129
6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 23224865

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine?
The IUPAC name of N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine (CID 22878023) is N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine.
What is the SMILES notation for N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine?
The canonical SMILES for N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine is CCCN(CCCCCCNCCc1ccc(OC)c(C)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1.
What is the InChIKey of N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine?
The InChIKey is WBKITFDPZLUAEW-MHZLTWQESA-N. The full InChI is InChI=1S/C31H48N2O3/c1-6-20-33(27-13-14-28-26(23-27)12-16-30(35-4)31(28)36-5)21-10-8-7-9-18-32-19-17-25-11-15-29(34-3)24(2)22-25/h11-12,15-16,22,27,32H,6-10,13-14,17-21,23H2,1-5H3/t27-/m0/s1.
What are the key properties of N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine?
N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine has a molecular weight of 496.74 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine is sourced from PubChem (CID 22878023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).