N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide

C20H25N5O3 — CID 121239830

IUPACN-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide
SMILESCOCCn1nnc2ccc(NC(=O)C(CC(C)C)n3cccc3)cc2c1=O
InChIInChI=1S/C20H25N5O3/c1-14(2)12-18(24-8-4-5-9-24)19(26)21-15-6-7-17-16(13-15)20(27)25(23-22-17)10-11-28-3/h4-9,13-14,18H,10-12H2,1-3H3,(H,21,26)
InChIKeyPGBVFWRGBMPAPF-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.47
Rot. Bonds8

About N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide

N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide (PubChem CID 121239830) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide
PubChem CID121239830
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC NameN-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide
SMILESCOCCn1nnc2ccc(NC(=O)C(CC(C)C)n3cccc3)cc2c1=O
InChIInChI=1S/C20H25N5O3/c1-14(2)12-18(24-8-4-5-9-24)19(26)21-15-6-7-17-16(13-15)20(27)25(23-22-17)10-11-28-3/h4-9,13-14,18H,10-12H2,1-3H3,(H,21,26)
InChIKeyPGBVFWRGBMPAPF-UHFFFAOYSA-N
XLogP2.47
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-oxo-1H-quinoline-3-carboxamide
CID 127254353
2-[1-(2-methoxyethyl)indol-4-yl]oxy-N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]acetamide
CID 121238954
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methyl-2-pyrrol-1-ylpentanamide
CID 121239966
(2R)-N-(3H-benzimidazol-5-yl)-4-methyl-2-pyrrol-1-ylpentanamide
CID 110205851
4-methyl-N-(4-methylphenyl)-2-pyrrol-1-ylpentanamide
CID 3506875
(2R)-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylpentanamide
CID 110205676
(2S)-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-2-pyrrol-1-ylpentanamide
CID 126418132
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449344
3-(4-methoxyphenyl)-N-[3-(2-methylpropyl)-4-oxo-1,2,3-benzotriazin-6-yl]propanamide
CID 75489118
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
CID 39309806

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide?
The IUPAC name of N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide (CID 121239830) is N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide is COCCn1nnc2ccc(NC(=O)C(CC(C)C)n3cccc3)cc2c1=O.
What is the InChIKey of N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide?
The InChIKey is PGBVFWRGBMPAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14(2)12-18(24-8-4-5-9-24)19(26)21-15-6-7-17-16(13-15)20(27)25(23-22-17)10-11-28-3/h4-9,13-14,18H,10-12H2,1-3H3,(H,21,26).
What are the key properties of N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide?
N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide has a molecular weight of 383.45 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-4-oxo-1,2,3-benzotriazin-6-yl]-4-methyl-2-pyrrol-1-ylpentanamide is sourced from PubChem (CID 121239830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).