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

C22H26N4O4 — CID 47042855

IUPACN-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCCCOc1ccc(C(C)NC(=O)CCn2nnc3ccccc3c2=O)cc1OC
InChIInChI=1S/C22H26N4O4/c1-4-13-30-19-10-9-16(14-20(19)29-3)15(2)23-21(27)11-12-26-22(28)17-7-5-6-8-18(17)24-25-26/h5-10,14-15H,4,11-13H2,1-3H3,(H,23,27)
InChIKeyNQBZGXYPJGSYDA-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.86
Rot. Bonds9

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

N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 47042855) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID47042855
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCCCOc1ccc(C(C)NC(=O)CCn2nnc3ccccc3c2=O)cc1OC
InChIInChI=1S/C22H26N4O4/c1-4-13-30-19-10-9-16(14-20(19)29-3)15(2)23-21(27)11-12-26-22(28)17-7-5-6-8-18(17)24-25-26/h5-10,14-15H,4,11-13H2,1-3H3,(H,23,27)
InChIKeyNQBZGXYPJGSYDA-UHFFFAOYSA-N
XLogP2.86
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 46649392
3-methoxy-N'-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]-4-propoxybenzohydrazide
CID 24514993
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 46653428
N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 94798288
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 51873542
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
CID 39309806
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71827903
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449344
(2R)-N,N,4-trimethyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]pentanamide
CID 51950558

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 47042855) is N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is CCCOc1ccc(C(C)NC(=O)CCn2nnc3ccccc3c2=O)cc1OC.
What is the InChIKey of N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is NQBZGXYPJGSYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-4-13-30-19-10-9-16(14-20(19)29-3)15(2)23-21(27)11-12-26-22(28)17-7-5-6-8-18(17)24-25-26/h5-10,14-15H,4,11-13H2,1-3H3,(H,23,27).
What are the key properties of N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 410.47 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 47042855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).