N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C18H27N3O4S — CID 119589146

IUPACN-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NC(CN)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O4S/c1-25-17-8-7-13(9-16(17)21(23)24)11-26-12-18(22)20-15(10-19)14-5-3-2-4-6-14/h7-9,14-15H,2-6,10-12,19H2,1H3,(H,20,22)
InChIKeyZGDCKEQNZMBVQZ-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.86
Rot. Bonds9

About N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 119589146) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID119589146
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)NC(CN)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O4S/c1-25-17-8-7-13(9-16(17)21(23)24)11-26-12-18(22)20-15(10-19)14-5-3-2-4-6-14/h7-9,14-15H,2-6,10-12,19H2,1H3,(H,20,22)
InChIKeyZGDCKEQNZMBVQZ-UHFFFAOYSA-N
XLogP2.86
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
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

2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
N-(2-amino-1-cyclohexylethyl)-4-methoxy-3-nitrobenzamide;hydrochloride
CID 119591436
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N-(2-amino-1-cyclohexylethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 119590262
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide
CID 120577158
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119455346
N-(2-amino-1-cyclohexylethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 119591240
N-(2-amino-1-cyclohexylethyl)-2-methoxy-5-nitrobenzamide;hydrochloride
CID 119591922
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 55608063
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
CID 119460070
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 55812200

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 119589146) is N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)NC(CN)C2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is ZGDCKEQNZMBVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-25-17-8-7-13(9-16(17)21(23)24)11-26-12-18(22)20-15(10-19)14-5-3-2-4-6-14/h7-9,14-15H,2-6,10-12,19H2,1H3,(H,20,22).
What are the key properties of N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 119589146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).