N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide

C19H20N2O2S — CID 87026598

IUPACN-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)Nc2cccc(OCCCC#N)c2)cc1
InChIInChI=1S/C19H20N2O2S/c1-24-14-15-7-9-16(10-8-15)19(22)21-17-5-4-6-18(13-17)23-12-3-2-11-20/h4-10,13H,2-3,12,14H2,1H3,(H,21,22)
InChIKeyLQSLMYMTRWWZAT-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.48
Rot. Bonds8

About N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide

N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide (PubChem CID 87026598) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
PubChem CID87026598
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)Nc2cccc(OCCCC#N)c2)cc1
InChIInChI=1S/C19H20N2O2S/c1-24-14-15-7-9-16(10-8-15)19(22)21-17-5-4-6-18(13-17)23-12-3-2-11-20/h4-10,13H,2-3,12,14H2,1H3,(H,21,22)
InChIKeyLQSLMYMTRWWZAT-UHFFFAOYSA-N
XLogP4.48
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
CID 87026604
N-[3-(3-cyanopropoxy)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 55878588
N-[5-[[3-(3-cyanopropoxy)phenyl]carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 55879850
N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 55878584
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43699575
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
CID 87026605
N-[3-(cyanomethoxy)phenyl]-4-methoxybenzamide
CID 43369186
N-[3-(2-aminoethoxy)phenyl]-4-ethylbenzamide
CID 43369477

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide (CID 87026598) is N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide is CSCc1ccc(C(=O)Nc2cccc(OCCCC#N)c2)cc1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide?
The InChIKey is LQSLMYMTRWWZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-24-14-15-7-9-16(10-8-15)19(22)21-17-5-4-6-18(13-17)23-12-3-2-11-20/h4-10,13H,2-3,12,14H2,1H3,(H,21,22).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide?
N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide has a molecular weight of 340.45 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 87026598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).