N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide

C17H23N3O3 — CID 91014117

IUPACN-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide
SMILESCCN(CCn1c(O)ccc1O)c1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C17H23N3O3/c1-4-19(9-10-20-16(22)7-8-17(20)23)14-6-5-12(2)15(11-14)18-13(3)21/h5-8,11,22-23H,4,9-10H2,1-3H3,(H,18,21)
InChIKeySPHDIPNPQPCTKT-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.69
Rot. Bonds6

About N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide

N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide (PubChem CID 91014117) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide
PubChem CID91014117
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide
SMILESCCN(CCn1c(O)ccc1O)c1ccc(C)c(NC(C)=O)c1
InChIInChI=1S/C17H23N3O3/c1-4-19(9-10-20-16(22)7-8-17(20)23)14-6-5-12(2)15(11-14)18-13(3)21/h5-8,11,22-23H,4,9-10H2,1-3H3,(H,18,21)
InChIKeySPHDIPNPQPCTKT-UHFFFAOYSA-N
XLogP2.69
TPSA77.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide?
The IUPAC name of N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide (CID 91014117) is N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide is CCN(CCn1c(O)ccc1O)c1ccc(C)c(NC(C)=O)c1.
What is the InChIKey of N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide?
The InChIKey is SPHDIPNPQPCTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-19(9-10-20-16(22)7-8-17(20)23)14-6-5-12(2)15(11-14)18-13(3)21/h5-8,11,22-23H,4,9-10H2,1-3H3,(H,18,21).
What are the key properties of N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide?
N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide has a molecular weight of 317.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,5-dihydroxypyrrol-1-yl)ethyl-ethylamino]-2-methylphenyl]acetamide is sourced from PubChem (CID 91014117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).