N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide

C22H29N5O2 — CID 22514498

IUPACN-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
SMILESCc1nn(CC(=O)NCCCN(Cc2ccccc2)C(C)C)c(=O)c2cccn12
InChIInChI=1S/C22H29N5O2/c1-17(2)25(15-19-9-5-4-6-10-19)13-8-12-23-21(28)16-27-22(29)20-11-7-14-26(20)18(3)24-27/h4-7,9-11,14,17H,8,12-13,15-16H2,1-3H3,(H,23,28)
InChIKeyNYHOXPWWKQAZCC-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.22
Rot. Bonds9

About N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide

N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide (PubChem CID 22514498) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
PubChem CID22514498
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
SMILESCc1nn(CC(=O)NCCCN(Cc2ccccc2)C(C)C)c(=O)c2cccn12
InChIInChI=1S/C22H29N5O2/c1-17(2)25(15-19-9-5-4-6-10-19)13-8-12-23-21(28)16-27-22(29)20-11-7-14-26(20)18(3)24-27/h4-7,9-11,14,17H,8,12-13,15-16H2,1-3H3,(H,23,28)
InChIKeyNYHOXPWWKQAZCC-UHFFFAOYSA-N
XLogP2.22
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(12-ethyl-4-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 20884450
2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 22514476
2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetic acid
CID 6625489
2-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 108995244
2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
CID 22514494
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514484
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46372602
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetamide
CID 20968544
2-(4,8-dimethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-phenylpropyl)acetamide
CID 20884684
2-(1,2-benzoxazol-3-yl)-N-[3-[benzyl(propan-2-yl)amino]propyl]acetamide
CID 22519768
N-[3-[benzyl(butyl)amino]propyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 20968334
N-(3,4-dimethoxyphenyl)-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514418

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide (CID 22514498) is N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide.
What is the SMILES notation for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The canonical SMILES for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide is Cc1nn(CC(=O)NCCCN(Cc2ccccc2)C(C)C)c(=O)c2cccn12.
What is the InChIKey of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The InChIKey is NYHOXPWWKQAZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17(2)25(15-19-9-5-4-6-10-19)13-8-12-23-21(28)16-27-22(29)20-11-7-14-26(20)18(3)24-27/h4-7,9-11,14,17H,8,12-13,15-16H2,1-3H3,(H,23,28).
What are the key properties of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide has a molecular weight of 395.51 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide is sourced from PubChem (CID 22514498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).