2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide

C29H37N3O4 — CID 134138095

IUPAC2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide
SMILESCN(C)c1ccc(-c2cc(=O)c3ccc(OCC(=O)NCCCCCCN4CCCC4)cc3o2)cc1
InChIInChI=1S/C29H37N3O4/c1-31(2)23-11-9-22(10-12-23)27-20-26(33)25-14-13-24(19-28(25)36-27)35-21-29(34)30-15-5-3-4-6-16-32-17-7-8-18-32/h9-14,19-20H,3-8,15-18,21H2,1-2H3,(H,30,34)
InChIKeyFBSQNPVGAVGJQX-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.68
Rot. Bonds12

About 2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide

2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide (PubChem CID 134138095) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide
PubChem CID134138095
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide
SMILESCN(C)c1ccc(-c2cc(=O)c3ccc(OCC(=O)NCCCCCCN4CCCC4)cc3o2)cc1
InChIInChI=1S/C29H37N3O4/c1-31(2)23-11-9-22(10-12-23)27-20-26(33)25-14-13-24(19-28(25)36-27)35-21-29(34)30-15-5-3-4-6-16-32-17-7-8-18-32/h9-14,19-20H,3-8,15-18,21H2,1-2H3,(H,30,34)
InChIKeyFBSQNPVGAVGJQX-UHFFFAOYSA-N
XLogP4.68
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one
CID 127036654
N-(3-morpholin-4-ylpropyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 4908914
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(2-morpholin-4-ylethyl)acetamide
CID 4904447
7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one
CID 72697193
N-[3-(dimethylamino)propyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 4911670
6-(6-piperidin-1-ylhexoxy)-2-pyridin-4-ylchromen-4-one
CID 14983050
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-octadecylacetamide
CID 46231884
2-[4,7-bis(carboxymethyl)-10-[3-[[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]oxy]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102336246
4-(dimethylamino)-N-(4-piperidin-1-ylbutyl)benzamide
CID 110444431
N-(4-methoxyphenyl)-2-(4-oxo-2-phenylchromen-7-yl)oxyacetamide
CID 44587589
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
2-(4-hydroxyphenyl)-7-(2-morpholin-4-ylethoxy)chromen-4-one
CID 162359881

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide (CID 134138095) is 2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide is CN(C)c1ccc(-c2cc(=O)c3ccc(OCC(=O)NCCCCCCN4CCCC4)cc3o2)cc1.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide?
The InChIKey is FBSQNPVGAVGJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-31(2)23-11-9-22(10-12-23)27-20-26(33)25-14-13-24(19-28(25)36-27)35-21-29(34)30-15-5-3-4-6-16-32-17-7-8-18-32/h9-14,19-20H,3-8,15-18,21H2,1-2H3,(H,30,34).
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide?
2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide has a molecular weight of 491.63 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]-4-oxochromen-7-yl]oxy-N-(6-pyrrolidin-1-ylhexyl)acetamide is sourced from PubChem (CID 134138095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).