ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C27H47BN2O5 — CID 143814335

IUPACethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CCCNC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H41BN2O5.C2H6/c1-18(2)28(20-10-8-13-27-17-20)23(29)19-11-12-21(22(16-19)31-15-9-14-30-7)26-32-24(3,4)25(5,6)33-26;1-2/h11-12,16,18,20,27H,8-10,13-15,17H2,1-7H3;1-2H3/t20-;/m1./s1
InChIKeyNPAZPHMYPBFXBF-VEIFNGETSA-N
MW490.49 g/mol
LogP4.03
Rot. Bonds9

About ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 143814335) has the molecular formula C27H47BN2O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Nameethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID143814335
Molecular FormulaC27H47BN2O5
Molecular Weight490.49 g/mol
Exact Mass490.36
IUPAC Nameethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CCCNC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H41BN2O5.C2H6/c1-18(2)28(20-10-8-13-27-17-20)23(29)19-11-12-21(22(16-19)31-15-9-14-30-7)26-32-24(3,4)25(5,6)33-26;1-2/h11-12,16,18,20,27H,8-10,13-15,17H2,1-7H3;1-2H3/t20-;/m1./s1
InChIKeyNPAZPHMYPBFXBF-VEIFNGETSA-N
XLogP4.03
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
4-cyclohexyloxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59223919
3-(3-methoxypropoxy)-4-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224193
4-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]oxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24997196
4-(3-chloro-2-fluorophenyl)-3-(3-methoxypropoxy)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 42634826
4-hydroxy-3-(4-methoxybutyl)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 143814264
5-(3-methoxypropoxy)-2-phenyl-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-propan-2-yloxybenzamide;hydrochloride
CID 68662611
8-fluoro-4-(3-methoxypropoxy)-6-methyl-N-piperidin-3-yl-N-propan-2-ylquinoline-2-carboxamide;dihydrochloride
CID 139582045
4-methoxy-3-(3-methoxypropoxy)-N-[(6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]piperidin-3-yl]-N-propan-2-ylbenzamide
CID 70954283
3,5-bis(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide;tert-butyl (3R)-3-[[3,5-bis(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;hydrochloride
CID 158286555
N-[4-(hydroxymethyl)piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59224139
4-methoxy-3-(3-methoxypropoxy)-N-(4-phenylpiperidin-3-yl)-N-propan-2-ylbenzamide
CID 70910455

Frequently Asked Questions

What is the IUPAC name of ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 143814335) is ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC.COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CCCNC2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is NPAZPHMYPBFXBF-VEIFNGETSA-N. The full InChI is InChI=1S/C25H41BN2O5.C2H6/c1-18(2)28(20-10-8-13-27-17-20)23(29)19-11-12-21(22(16-19)31-15-9-14-30-7)26-32-24(3,4)25(5,6)33-26;1-2/h11-12,16,18,20,27H,8-10,13-15,17H2,1-7H3;1-2H3/t20-;/m1./s1.
What are the key properties of ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 490.49 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 143814335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).