2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite

C35H45IN2O5 — CID 142204894

IUPAC2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite
SMILESCN(C)C(Cc1ccccc1)C(=O)NCCCCCCCCOc1ccc2c(c1)C(=O)CC(c1ccccc1)O2.COI
InChIInChI=1S/C34H42N2O4.CH3IO/c1-36(2)30(23-26-15-9-7-10-16-26)34(38)35-21-13-5-3-4-6-14-22-39-28-19-20-32-29(24-28)31(37)25-33(40-32)27-17-11-8-12-18-27;1-3-2/h7-12,15-20,24,30,33H,3-6,13-14,21-23,25H2,1-2H3,(H,35,38);1H3
InChIKeyRSISIEHIISRMDL-UHFFFAOYSA-N
MW700.66 g/mol
LogP7.38
Rot. Bonds15

About 2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite

2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite (PubChem CID 142204894) has the molecular formula C35H45IN2O5 and a molecular weight of 700.66 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite.

Molecular Properties

Compound Name2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite
PubChem CID142204894
Molecular FormulaC35H45IN2O5
Molecular Weight700.66 g/mol
Exact Mass700.24
IUPAC Name2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite
SMILESCN(C)C(Cc1ccccc1)C(=O)NCCCCCCCCOc1ccc2c(c1)C(=O)CC(c1ccccc1)O2.COI
InChIInChI=1S/C34H42N2O4.CH3IO/c1-36(2)30(23-26-15-9-7-10-16-26)34(38)35-21-13-5-3-4-6-14-22-39-28-19-20-32-29(24-28)31(37)25-33(40-32)27-17-11-8-12-18-27;1-3-2/h7-12,15-20,24,30,33H,3-6,13-14,21-23,25H2,1-2H3,(H,35,38);1H3
InChIKeyRSISIEHIISRMDL-UHFFFAOYSA-N
XLogP7.38
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.66
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium
CID 10212055
[(2R)-2-(4-tert-butylphenyl)-4-oxo-2,3-dihydrochromen-6-yl] acetate
CID 70138273
(2R)-2-(dimethylamino)-N-[(1-methylpiperidin-4-yl)methyl]-3-phenylpropanamide
CID 95614948
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133236493
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 100583526
6-chloro-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 12073467
ethane;2-phenyl-2,3-dihydrochromen-4-one
CID 91018475
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133236504
(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride
CID 119296028
(2R)-2-amino-N-(5-methoxypentyl)-3-phenylpropanamide
CID 103796033
N-benzyl-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132617832
N-(5-naphthalen-2-yloxypentyl)acetamide
CID 175828319

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite?
The IUPAC name of 2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite (CID 142204894) is 2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite.
What is the SMILES notation for 2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite?
The canonical SMILES for 2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite is CN(C)C(Cc1ccccc1)C(=O)NCCCCCCCCOc1ccc2c(c1)C(=O)CC(c1ccccc1)O2.COI.
What is the InChIKey of 2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite?
The InChIKey is RSISIEHIISRMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4.CH3IO/c1-36(2)30(23-26-15-9-7-10-16-26)34(38)35-21-13-5-3-4-6-14-22-39-28-19-20-32-29(24-28)31(37)25-33(40-32)27-17-11-8-12-18-27;1-3-2/h7-12,15-20,24,30,33H,3-6,13-14,21-23,25H2,1-2H3,(H,35,38);1H3.
What are the key properties of 2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite?
2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite has a molecular weight of 700.66 g/mol, XLogP of 7.38, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octyl]-3-phenylpropanamide;methyl hypoiodite is sourced from PubChem (CID 142204894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).