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

C27H38N2O3 — CID 155097356

IUPAC3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1cccc(OC[C@@H]2CCc3cc([C@H](CN)CCCCO)ccc3C2)c1
InChIInChI=1S/C27H38N2O3/c1-3-29(2)27(31)24-8-6-9-26(17-24)32-19-20-10-11-22-16-23(13-12-21(22)15-20)25(18-28)7-4-5-14-30/h6,8-9,12-13,16-17,20,25,30H,3-5,7,10-11,14-15,18-19,28H2,1-2H3/t20-,25+/m1/s1
InChIKeyGOATXWSCRCDYQT-NLFFAJNJSA-N
MW438.61 g/mol
LogP4.17
Rot. Bonds11

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

3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N-ethyl-N-methylbenzamide (PubChem CID 155097356) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 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-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N-ethyl-N-methylbenzamide
PubChem CID155097356
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1cccc(OC[C@@H]2CCc3cc([C@H](CN)CCCCO)ccc3C2)c1
InChIInChI=1S/C27H38N2O3/c1-3-29(2)27(31)24-8-6-9-26(17-24)32-19-20-10-11-22-16-23(13-12-21(22)15-20)25(18-28)7-4-5-14-30/h6,8-9,12-13,16-17,20,25,30H,3-5,7,10-11,14-15,18-19,28H2,1-2H3/t20-,25+/m1/s1
InChIKeyGOATXWSCRCDYQT-NLFFAJNJSA-N
XLogP4.17
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.17
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,N-dimethylbenzamide
CID 138467670
(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
(5R)-6-amino-5-[(6S)-6-(2-propoxyethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467940
(5S)-6-amino-5-[(6R)-6-[(2-chloro-5-methoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467989
(5S)-6-amino-5-[(6S)-6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467951
(5R)-6-amino-5-[(6S)-6-(butylsulfanylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 138467941
(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-[6-[2-(3-methylimidazol-4-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]hexan-1-ol
CID 170026125
(4R)-5-amino-4-[(6S)-6-[(4-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]pentan-1-ol
CID 138468005

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-ethyl-N-methylbenzamide?
The IUPAC name of 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N-ethyl-N-methylbenzamide (CID 155097356) is 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N-ethyl-N-methylbenzamide.
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-ethyl-N-methylbenzamide?
The canonical SMILES for 3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N-ethyl-N-methylbenzamide is CCN(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-ethyl-N-methylbenzamide?
The InChIKey is GOATXWSCRCDYQT-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-3-29(2)27(31)24-8-6-9-26(17-24)32-19-20-10-11-22-16-23(13-12-21(22)15-20)25(18-28)7-4-5-14-30/h6,8-9,12-13,16-17,20,25,30H,3-5,7,10-11,14-15,18-19,28H2,1-2H3/t20-,25+/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-ethyl-N-methylbenzamide?
3-[[(2R)-6-[(2R)-1-amino-6-hydroxyhexan-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-N-ethyl-N-methylbenzamide has a molecular weight of 438.61 g/mol, XLogP of 4.17, 11 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-ethyl-N-methylbenzamide is sourced from PubChem (CID 155097356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).