N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide

C18H21NO3S — CID 10735276

IUPACN-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide
SMILESCOc1cccc(N(C=O)CCCSc2ccccc2)c1OC
InChIInChI=1S/C18H21NO3S/c1-21-17-11-6-10-16(18(17)22-2)19(14-20)12-7-13-23-15-8-4-3-5-9-15/h3-6,8-11,14H,7,12-13H2,1-2H3
InChIKeyXLUABAFGYCBEDW-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.85
Rot. Bonds9

About N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide

N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide (PubChem CID 10735276) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide.

Molecular Properties

Compound NameN-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide
PubChem CID10735276
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide
SMILESCOc1cccc(N(C=O)CCCSc2ccccc2)c1OC
InChIInChI=1S/C18H21NO3S/c1-21-17-11-6-10-16(18(17)22-2)19(14-20)12-7-13-23-15-8-4-3-5-9-15/h3-6,8-11,14H,7,12-13H2,1-2H3
InChIKeyXLUABAFGYCBEDW-UHFFFAOYSA-N
XLogP3.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
CID 38568099
N-[(2-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)formamide
CID 10566222
propanal;1,2,3-trimethoxybenzene
CID 174975216
N-[(2,5-dimethoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)formamide
CID 10592618
2-(2-methoxyphenyl)-N-(3-phenylsulfanylpropyl)acetamide
CID 38567183
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
CID 7604433
1-methoxy-2-(2-phenylsulfanylethyl)benzene
CID 101404831
2,3-dimethoxy-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44921656
2-methoxy-N,6-dimethyl-N-(2-phenylsulfanylethyl)benzamide
CID 131916444
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-phenylsulfanylethanamine
CID 103172287
N-(4-methoxynaphthalen-1-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 8700318
3-ethoxy-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79227554

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide?
The IUPAC name of N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide (CID 10735276) is N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide.
What is the SMILES notation for N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide?
The canonical SMILES for N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide is COc1cccc(N(C=O)CCCSc2ccccc2)c1OC.
What is the InChIKey of N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide?
The InChIKey is XLUABAFGYCBEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-21-17-11-6-10-16(18(17)22-2)19(14-20)12-7-13-23-15-8-4-3-5-9-15/h3-6,8-11,14H,7,12-13H2,1-2H3.
What are the key properties of N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide?
N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide has a molecular weight of 331.44 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethoxyphenyl)-N-(3-phenylsulfanylpropyl)formamide is sourced from PubChem (CID 10735276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).