2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide

C16H21N5O3 — CID 39436419

IUPAC2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
SMILESCC(C)C(=O)NCCNC(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H21N5O3/c1-11(2)15(23)18-9-8-17-14(22)7-10-21-16(24)12-5-3-4-6-13(12)19-20-21/h3-6,11H,7-10H2,1-2H3,(H,17,22)(H,18,23)
InChIKeyKJCQHOJEWAQVPO-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.07
Rot. Bonds7

About 2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide

2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide (PubChem CID 39436419) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
PubChem CID39436419
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
SMILESCC(C)C(=O)NCCNC(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H21N5O3/c1-11(2)15(23)18-9-8-17-14(22)7-10-21-16(24)12-5-3-4-6-13(12)19-20-21/h3-6,11H,7-10H2,1-2H3,(H,17,22)(H,18,23)
InChIKeyKJCQHOJEWAQVPO-UHFFFAOYSA-N
XLogP0.07
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 39444643
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437289
N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51266872
N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 91818526
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
N-[2-(dimethylamino)-3-phenylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51265252
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-pyrrol-1-ylethyl)butanamide
CID 56761021
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391217
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]propanamide
CID 51128222
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide (CID 39436419) is 2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide is CC(C)C(=O)NCCNC(=O)CCn1nnc2ccccc2c1=O.
What is the InChIKey of 2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide?
The InChIKey is KJCQHOJEWAQVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11(2)15(23)18-9-8-17-14(22)7-10-21-16(24)12-5-3-4-6-13(12)19-20-21/h3-6,11H,7-10H2,1-2H3,(H,17,22)(H,18,23).
What are the key properties of 2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide?
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide has a molecular weight of 331.38 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide is sourced from PubChem (CID 39436419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).