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

C24H30N4O3 — CID 91320016

IUPACN-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
SMILESCCC(C)NCCOc1ccc(NC(=O)c2cccc(OC)c2)cc1-c1ccnn1C
InChIInChI=1S/C24H30N4O3/c1-5-17(2)25-13-14-31-23-10-9-19(16-21(23)22-11-12-26-28(22)3)27-24(29)18-7-6-8-20(15-18)30-4/h6-12,15-17,25H,5,13-14H2,1-4H3,(H,27,29)
InChIKeyHHRSHTJPTBWCQX-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.11
Rot. Bonds10

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

N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide (PubChem CID 91320016) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
PubChem CID91320016
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC NameN-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
SMILESCCC(C)NCCOc1ccc(NC(=O)c2cccc(OC)c2)cc1-c1ccnn1C
InChIInChI=1S/C24H30N4O3/c1-5-17(2)25-13-14-31-23-10-9-19(16-21(23)22-11-12-26-28(22)3)27-24(29)18-7-6-8-20(15-18)30-4/h6-12,15-17,25H,5,13-14H2,1-4H3,(H,27,29)
InChIKeyHHRSHTJPTBWCQX-UHFFFAOYSA-N
XLogP4.11
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.11
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-[4-[2-(2-aminoethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide
CID 71157866
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
3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-[2-(2-methylsulfonylethylamino)ethoxy]phenyl]benzamide
CID 24889175
3-fluoro-N-[4-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide
CID 66928950
N-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 46833683
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-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928204
N-[3-(2-methylpyrazol-3-yl)-4-[2-[4-(2-oxoethyl)piperazin-1-yl]ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 91385964
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide (CID 91320016) is N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide is CCC(C)NCCOc1ccc(NC(=O)c2cccc(OC)c2)cc1-c1ccnn1C.
What is the InChIKey of N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
The InChIKey is HHRSHTJPTBWCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-5-17(2)25-13-14-31-23-10-9-19(16-21(23)22-11-12-26-28(22)3)27-24(29)18-7-6-8-20(15-18)30-4/h6-12,15-17,25H,5,13-14H2,1-4H3,(H,27,29).
What are the key properties of N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide?
N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide has a molecular weight of 422.53 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(butan-2-ylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-methoxybenzamide is sourced from PubChem (CID 91320016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).