N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide

C22H27N5O3 — CID 71157866

IUPACN-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(OCCNCCN)c(-c3ccnn3C)c2)c1
InChIInChI=1S/C22H27N5O3/c1-27-20(8-10-25-27)19-15-17(6-7-21(19)30-13-12-24-11-9-23)26-22(28)16-4-3-5-18(14-16)29-2/h3-8,10,14-15,24H,9,11-13,23H2,1-2H3,(H,26,28)
InChIKeyRSTNQBRYCMPKGZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.28
Rot. Bonds10

About N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide

N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide (PubChem CID 71157866) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
PubChem CID71157866
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(OCCNCCN)c(-c3ccnn3C)c2)c1
InChIInChI=1S/C22H27N5O3/c1-27-20(8-10-25-27)19-15-17(6-7-21(19)30-13-12-24-11-9-23)26-22(28)16-4-3-5-18(14-16)29-2/h3-8,10,14-15,24H,9,11-13,23H2,1-2H3,(H,26,28)
InChIKeyRSTNQBRYCMPKGZ-UHFFFAOYSA-N
XLogP2.28
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
CID 91320016
3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide
CID 24889175
N-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 46834523
N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide;3-methoxy-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ium-4-ylethoxy)phenyl]benzamide;chloride
CID 161372591
N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856
N-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928410
N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 66928026
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 46833683
N-[3-(2-methylpyrazol-3-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 91385964
3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide
CID 66928950
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656
ethyl 1-[2-[2-(2-methylpyrazol-3-yl)-4-(pyridine-3-carbonylamino)phenoxy]ethyl]piperidine-4-carboxylate
CID 66927854

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide (CID 71157866) is N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(OCCNCCN)c(-c3ccnn3C)c2)c1.
What is the InChIKey of N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
The InChIKey is RSTNQBRYCMPKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-27-20(8-10-25-27)19-15-17(6-7-21(19)30-13-12-24-11-9-23)26-22(28)16-4-3-5-18(14-16)29-2/h3-8,10,14-15,24H,9,11-13,23H2,1-2H3,(H,26,28).
What are the key properties of N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide has a molecular weight of 409.49 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide is sourced from PubChem (CID 71157866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).