N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C27H36N2O3 — CID 59505992

IUPACN-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCCC(C)NCc1ccc2c(c1)CC[C@H](NC(=O)c1ccc(OC[C@@H]3CCCO3)cc1)C2
InChIInChI=1S/C27H36N2O3/c1-3-19(2)28-17-20-6-7-23-16-24(11-8-22(23)15-20)29-27(30)21-9-12-25(13-10-21)32-18-26-5-4-14-31-26/h6-7,9-10,12-13,15,19,24,26,28H,3-5,8,11,14,16-18H2,1-2H3,(H,29,30)/t19?,24-,26-/m0/s1
InChIKeyTVOMTJUMMRVJHZ-HFKVKABFSA-N
MW436.60 g/mol
LogP4.42
Rot. Bonds9

About N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 59505992) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID59505992
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC NameN-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCCC(C)NCc1ccc2c(c1)CC[C@H](NC(=O)c1ccc(OC[C@@H]3CCCO3)cc1)C2
InChIInChI=1S/C27H36N2O3/c1-3-19(2)28-17-20-6-7-23-16-24(11-8-22(23)15-20)29-27(30)21-9-12-25(13-10-21)32-18-26-5-4-14-31-26/h6-7,9-10,12-13,15,19,24,26,28H,3-5,8,11,14,16-18H2,1-2H3,(H,29,30)/t19?,24-,26-/m0/s1
InChIKeyTVOMTJUMMRVJHZ-HFKVKABFSA-N
XLogP4.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-6-[(1-methoxypropan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 163573767
N-[(2S)-6-[(2-hydroxypropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 59505972
4-[[(2S)-oxolan-2-yl]methoxy]-N-[(2S)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 25164161
4-[[(2S)-oxolan-2-yl]methoxy]-N-[(2R)-6-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 25190242
4-[[(2S)-oxolan-2-yl]methoxy]-N-[(2S)-6-[(2-phenoxyethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 59505861
N-[(2S)-6-[[(1-methylcyclopentyl)methylamino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 59505996
N-[(2S)-6-[[ethyl(2-methoxyethyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 59505907
N-[(2S)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 59505798
N-[(2S)-6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 25190355
N-[(2S)-6-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 59505862
N-[(2S)-6-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 59505832
N-[(2S)-6-[(1R)-1-[bis(cyclopentylmethyl)amino]ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 59506030

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 59505992) is N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is CCC(C)NCc1ccc2c(c1)CC[C@H](NC(=O)c1ccc(OC[C@@H]3CCCO3)cc1)C2.
What is the InChIKey of N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is TVOMTJUMMRVJHZ-HFKVKABFSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-3-19(2)28-17-20-6-7-23-16-24(11-8-22(23)15-20)29-27(30)21-9-12-25(13-10-21)32-18-26-5-4-14-31-26/h6-7,9-10,12-13,15,19,24,26,28H,3-5,8,11,14,16-18H2,1-2H3,(H,29,30)/t19?,24-,26-/m0/s1.
What are the key properties of N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 436.60 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[(butan-2-ylamino)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 59505992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).