5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H29N5O2 — CID 45160583

IUPAC5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCNC(=O)c1nn(CCc2ccccc2)c2c1CC(NCCNC(C)=O)CC2
InChIInChI=1S/C21H29N5O2/c1-15(27)23-11-12-24-17-8-9-19-18(14-17)20(21(28)22-2)25-26(19)13-10-16-6-4-3-5-7-16/h3-7,17,24H,8-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyIUUKKJJINYNGHQ-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.07
Rot. Bonds8

About 5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45160583) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45160583
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCNC(=O)c1nn(CCc2ccccc2)c2c1CC(NCCNC(C)=O)CC2
InChIInChI=1S/C21H29N5O2/c1-15(27)23-11-12-24-17-8-9-19-18(14-17)20(21(28)22-2)25-26(19)13-10-16-6-4-3-5-7-16/h3-7,17,24H,8-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyIUUKKJJINYNGHQ-UHFFFAOYSA-N
XLogP1.07
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-(2-methylpropylamino)-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160989
5-(cyclohexylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162719
5-(diethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161321
(5R)-5-(4-hydroxypiperidin-1-yl)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26144826
N-methyl-1-(2-phenylethyl)-5-(4-piperidin-1-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165470
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
1-benzyl-N,N-dimethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165010
N,1-dimethyl-5-[2-(4-phenylpiperidin-1-yl)ethylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162379
5-[ethyl(2-methylprop-2-enyl)amino]-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159666
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
1-benzyl-N-ethyl-5-(3-hydroxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164384
1-benzyl-N,N-dimethyl-5-(3-phenylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161434

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45160583) is 5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CNC(=O)c1nn(CCc2ccccc2)c2c1CC(NCCNC(C)=O)CC2.
What is the InChIKey of 5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is IUUKKJJINYNGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15(27)23-11-12-24-17-8-9-19-18(14-17)20(21(28)22-2)25-26(19)13-10-16-6-4-3-5-7-16/h3-7,17,24H,8-14H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoethylamino)-N-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45160583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).