3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide

C26H36N2O3 — CID 138467670

IUPAC3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(OC[C@@H]2CCc3cc([C@H](CN)CCCCO)ccc3C2)c1
InChIInChI=1S/C26H36N2O3/c1-28(2)26(30)23-7-5-8-25(16-23)31-18-19-9-10-21-15-22(12-11-20(21)14-19)24(17-27)6-3-4-13-29/h5,7-8,11-12,15-16,19,24,29H,3-4,6,9-10,13-14,17-18,27H2,1-2H3/t19-,24+/m1/s1
InChIKeyNNELDVJRBLYAEO-DVECYGJZSA-N
MW424.59 g/mol
LogP3.78
Rot. Bonds10

About 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide

3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide (PubChem CID 138467670) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide
PubChem CID138467670
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(OC[C@@H]2CCc3cc([C@H](CN)CCCCO)ccc3C2)c1
InChIInChI=1S/C26H36N2O3/c1-28(2)26(30)23-7-5-8-25(16-23)31-18-19-9-10-21-15-22(12-11-20(21)14-19)24(17-27)6-3-4-13-29/h5,7-8,11-12,15-16,19,24,29H,3-4,6,9-10,13-14,17-18,27H2,1-2H3/t19-,24+/m1/s1
InChIKeyNNELDVJRBLYAEO-DVECYGJZSA-N
XLogP3.78
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N-ethyl-N-methylbenzamide
CID 155097356
(5R)-6-amino-5-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 170025738
(5R)-6-amino-5-[(6S)-6-[(2-methylphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467658
(5R)-6-amino-5-[(6R)-6-[(3-tert-butyl-4-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467666
(5S)-6-amino-5-[(6R)-6-[(2-chloro-5-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467989
(5R)-6-amino-5-[(6S)-6-(2-propoxyethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467940
(5S)-6-amino-5-[(6S)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467951
(5R)-6-amino-5-[(6R)-6-(4,4,4-trifluorobutoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467665
(5R)-6-amino-5-[(6R)-6-(phenylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467972
(5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467941
(4R)-5-amino-4-[(6S)-6-[(4-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]pentan-1-ol
CID 138468005
(5R)-6-amino-5-[(6R)-6-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467979

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide (CID 138467670) is 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(OC[C@@H]2CCc3cc([C@H](CN)CCCCO)ccc3C2)c1.
What is the InChIKey of 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide?
The InChIKey is NNELDVJRBLYAEO-DVECYGJZSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-28(2)26(30)23-7-5-8-25(16-23)31-18-19-9-10-21-15-22(12-11-20(21)14-19)24(17-27)6-3-4-13-29/h5,7-8,11-12,15-16,19,24,29H,3-4,6,9-10,13-14,17-18,27H2,1-2H3/t19-,24+/m1/s1.
What are the key properties of 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide?
3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide has a molecular weight of 424.59 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 138467670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).