N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide

C21H30N4O — CID 5309042

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESCCN(CCCNC(=O)Cn1cc2c(n1)CCCC2)c1cccc(C)c1
InChIInChI=1S/C21H30N4O/c1-3-24(19-10-6-8-17(2)14-19)13-7-12-22-21(26)16-25-15-18-9-4-5-11-20(18)23-25/h6,8,10,14-15H,3-5,7,9,11-13,16H2,1-2H3,(H,22,26)
InChIKeySGLCIXBUBRFQBP-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.10
Rot. Bonds8

About N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide

N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide (PubChem CID 5309042) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
PubChem CID5309042
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESCCN(CCCNC(=O)Cn1cc2c(n1)CCCC2)c1cccc(C)c1
InChIInChI=1S/C21H30N4O/c1-3-24(19-10-6-8-17(2)14-19)13-7-12-22-21(26)16-25-15-18-9-4-5-11-20(18)23-25/h6,8,10,14-15H,3-5,7,9,11-13,16H2,1-2H3,(H,22,26)
InChIKeySGLCIXBUBRFQBP-UHFFFAOYSA-N
XLogP3.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide (CID 5309042) is N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide is CCN(CCCNC(=O)Cn1cc2c(n1)CCCC2)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The InChIKey is SGLCIXBUBRFQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-3-24(19-10-6-8-17(2)14-19)13-7-12-22-21(26)16-25-15-18-9-4-5-11-20(18)23-25/h6,8,10,14-15H,3-5,7,9,11-13,16H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide has a molecular weight of 354.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide is sourced from PubChem (CID 5309042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).