N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide

C15H22N2O3S — CID 62996070

IUPACN-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide
SMILESCOc1cc(N)ccc1NC(=O)CCSC1CCOCC1
InChIInChI=1S/C15H22N2O3S/c1-19-14-10-11(16)2-3-13(14)17-15(18)6-9-21-12-4-7-20-8-5-12/h2-3,10,12H,4-9,16H2,1H3,(H,17,18)
InChIKeyQGQJHPQZEBRTOE-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.52
Rot. Bonds6

About N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide

N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide (PubChem CID 62996070) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide
PubChem CID62996070
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide
SMILESCOc1cc(N)ccc1NC(=O)CCSC1CCOCC1
InChIInChI=1S/C15H22N2O3S/c1-19-14-10-11(16)2-3-13(14)17-15(18)6-9-21-12-4-7-20-8-5-12/h2-3,10,12H,4-9,16H2,1H3,(H,17,18)
InChIKeyQGQJHPQZEBRTOE-UHFFFAOYSA-N
XLogP2.52
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-methoxyphenyl)-3-(oxan-4-yloxy)propanamide
CID 61286331
N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylmethoxy)acetamide
CID 62381831
N-(4-amino-2-methoxyphenyl)-2-(oxan-4-ylsulfanyl)propanamide
CID 62995880
N-(4-amino-2-methoxyphenyl)oxane-4-carboxamide
CID 53410709
N-(4-amino-2-methoxyphenyl)-4-(oxolan-3-yloxy)butanamide
CID 63557411
N-(4-amino-2-methoxyphenyl)-3-(oxolan-2-yl)propanamide
CID 65152231
N-(4-amino-2-methoxyphenyl)-4-propan-2-ylsulfanylbutanamide
CID 60886583
N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide
CID 62994992
ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate
CID 43618313
N-(4-amino-2-methoxyphenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982174
N-(4-amino-2-methoxyphenyl)nonanamide
CID 65447968
N-(4-amino-2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 28995288

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide?
The IUPAC name of N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide (CID 62996070) is N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide.
What is the SMILES notation for N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide?
The canonical SMILES for N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide is COc1cc(N)ccc1NC(=O)CCSC1CCOCC1.
What is the InChIKey of N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide?
The InChIKey is QGQJHPQZEBRTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-19-14-10-11(16)2-3-13(14)17-15(18)6-9-21-12-4-7-20-8-5-12/h2-3,10,12H,4-9,16H2,1H3,(H,17,18).
What are the key properties of N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide?
N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide has a molecular weight of 310.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide is sourced from PubChem (CID 62996070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).