N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C22H29N3O4S — CID 55606419

IUPACN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCCc1ccc(C(CNC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)N(C)C)cc1
InChIInChI=1S/C22H29N3O4S/c1-5-16-6-9-18(10-7-16)20(24(2)3)13-23-22(26)15-30-14-17-8-11-21(29-4)19(12-17)25(27)28/h6-12,20H,5,13-15H2,1-4H3,(H,23,26)
InChIKeyMSVQWQCNAZRYCM-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.82
Rot. Bonds11

About N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 55606419) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID55606419
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCCc1ccc(C(CNC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)N(C)C)cc1
InChIInChI=1S/C22H29N3O4S/c1-5-16-6-9-18(10-7-16)20(24(2)3)13-23-22(26)15-30-14-17-8-11-21(29-4)19(12-17)25(27)28/h6-12,20H,5,13-15H2,1-4H3,(H,23,26)
InChIKeyMSVQWQCNAZRYCM-UHFFFAOYSA-N
XLogP3.82
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 55608063
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 55606251
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 120888823
N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668568
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
CID 55607639

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 55606419) is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is CCc1ccc(C(CNC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is MSVQWQCNAZRYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-5-16-6-9-18(10-7-16)20(24(2)3)13-23-22(26)15-30-14-17-8-11-21(29-4)19(12-17)25(27)28/h6-12,20H,5,13-15H2,1-4H3,(H,23,26).
What are the key properties of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 431.56 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 55606419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).