N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide

C25H29ClN2O3 — CID 68763289

IUPACN-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc2cc(Oc3ccc(OCCCN(C)C)cc3Cl)ccc2c1
InChIInChI=1S/C25H29ClN2O3/c1-18(29)27-12-11-19-5-6-21-16-23(8-7-20(21)15-19)31-25-10-9-22(17-24(25)26)30-14-4-13-28(2)3/h5-10,15-17H,4,11-14H2,1-3H3,(H,27,29)
InChIKeyLVPOUESWEQSPCT-UHFFFAOYSA-N
MW440.97 g/mol
LogP5.29
Rot. Bonds10

About N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide

N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide (PubChem CID 68763289) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide
PubChem CID68763289
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC NameN-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc2cc(Oc3ccc(OCCCN(C)C)cc3Cl)ccc2c1
InChIInChI=1S/C25H29ClN2O3/c1-18(29)27-12-11-19-5-6-21-16-23(8-7-20(21)15-19)31-25-10-9-22(17-24(25)26)30-14-4-13-28(2)3/h5-10,15-17H,4,11-14H2,1-3H3,(H,27,29)
InChIKeyLVPOUESWEQSPCT-UHFFFAOYSA-N
XLogP5.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide?
The IUPAC name of N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide (CID 68763289) is N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide is CC(=O)NCCc1ccc2cc(Oc3ccc(OCCCN(C)C)cc3Cl)ccc2c1.
What is the InChIKey of N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide?
The InChIKey is LVPOUESWEQSPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-18(29)27-12-11-19-5-6-21-16-23(8-7-20(21)15-19)31-25-10-9-22(17-24(25)26)30-14-4-13-28(2)3/h5-10,15-17H,4,11-14H2,1-3H3,(H,27,29).
What are the key properties of N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide?
N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide has a molecular weight of 440.97 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-chloro-4-[3-(dimethylamino)propoxy]phenoxy]naphthalen-2-yl]ethyl]acetamide is sourced from PubChem (CID 68763289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).