3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide

C28H41ClN4O3 — CID 54495507

IUPAC3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide
SMILESCC(C)N(CCCCCC(=O)NCC(C)(C)C)C(=O)c1cc(Cl)cc(OCCNc2ccccn2)c1
InChIInChI=1S/C28H41ClN4O3/c1-21(2)33(15-10-6-7-12-26(34)32-20-28(3,4)5)27(35)22-17-23(29)19-24(18-22)36-16-14-31-25-11-8-9-13-30-25/h8-9,11,13,17-19,21H,6-7,10,12,14-16,20H2,1-5H3,(H,30,31)(H,32,34)
InChIKeyXYUICESFXWUMOD-UHFFFAOYSA-N
MW517.11 g/mol
LogP5.80
Rot. Bonds14

About 3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide

3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide (PubChem CID 54495507) has the molecular formula C28H41ClN4O3 and a molecular weight of 517.11 g/mol. Its IUPAC name is 3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide.

Molecular Properties

Compound Name3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide
PubChem CID54495507
Molecular FormulaC28H41ClN4O3
Molecular Weight517.11 g/mol
Exact Mass516.29
IUPAC Name3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide
SMILESCC(C)N(CCCCCC(=O)NCC(C)(C)C)C(=O)c1cc(Cl)cc(OCCNc2ccccn2)c1
InChIInChI=1S/C28H41ClN4O3/c1-21(2)33(15-10-6-7-12-26(34)32-20-28(3,4)5)27(35)22-17-23(29)19-24(18-22)36-16-14-31-25-11-8-9-13-30-25/h8-9,11,13,17-19,21H,6-7,10,12,14-16,20H2,1-5H3,(H,30,31)(H,32,34)
InChIKeyXYUICESFXWUMOD-UHFFFAOYSA-N
XLogP5.80
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide?
The IUPAC name of 3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide (CID 54495507) is 3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide.
What is the SMILES notation for 3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide?
The canonical SMILES for 3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide is CC(C)N(CCCCCC(=O)NCC(C)(C)C)C(=O)c1cc(Cl)cc(OCCNc2ccccn2)c1.
What is the InChIKey of 3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide?
The InChIKey is XYUICESFXWUMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN4O3/c1-21(2)33(15-10-6-7-12-26(34)32-20-28(3,4)5)27(35)22-17-23(29)19-24(18-22)36-16-14-31-25-11-8-9-13-30-25/h8-9,11,13,17-19,21H,6-7,10,12,14-16,20H2,1-5H3,(H,30,31)(H,32,34).
What are the key properties of 3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide?
3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide has a molecular weight of 517.11 g/mol, XLogP of 5.80, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide is sourced from PubChem (CID 54495507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).