2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide

C29H37N5O4 — CID 44586368

IUPAC2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1
InChIInChI=1S/C29H37N5O4/c1-4-37-27-13-6-5-12-26(27)34-17-15-33(16-18-34)21-23(35)20-31-28(36)25-11-8-14-30-29(25)38-24-10-7-9-22(19-24)32(2)3/h5-14,19,23,35H,4,15-18,20-21H2,1-3H3,(H,31,36)
InChIKeyGWVCBICTBITIQX-UHFFFAOYSA-N
MW519.65 g/mol
LogP3.25
Rot. Bonds11

About 2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide

2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 44586368) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID44586368
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1
InChIInChI=1S/C29H37N5O4/c1-4-37-27-13-6-5-12-26(27)34-17-15-33(16-18-34)21-23(35)20-31-28(36)25-11-8-14-30-29(25)38-24-10-7-9-22(19-24)32(2)3/h5-14,19,23,35H,4,15-18,20-21H2,1-3H3,(H,31,36)
InChIKeyGWVCBICTBITIQX-UHFFFAOYSA-N
XLogP3.25
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide (CID 44586368) is 2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1.
What is the InChIKey of 2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is GWVCBICTBITIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-4-37-27-13-6-5-12-26(27)34-17-15-33(16-18-34)21-23(35)20-31-28(36)25-11-8-14-30-29(25)38-24-10-7-9-22(19-24)32(2)3/h5-14,19,23,35H,4,15-18,20-21H2,1-3H3,(H,31,36).
What are the key properties of 2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenoxy]-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).