2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone

C21H29N3O3+2 — CID 8892920

IUPAC2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[NH+]1CC[NH+](Cc2c(O)ccc3ccccc23)CC1)N1CCOCC1
InChIInChI=1S/C21H27N3O3/c25-20-6-5-17-3-1-2-4-18(17)19(20)15-22-7-9-23(10-8-22)16-21(26)24-11-13-27-14-12-24/h1-6,25H,7-16H2/p+2
InChIKeyMDWUBEVQBRXRPZ-UHFFFAOYSA-P
MW371.48 g/mol
LogP-1.31
Rot. Bonds4

About 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone

2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone (PubChem CID 8892920) has the molecular formula C21H29N3O3+2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone
PubChem CID8892920
Molecular FormulaC21H29N3O3+2
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[NH+]1CC[NH+](Cc2c(O)ccc3ccccc23)CC1)N1CCOCC1
InChIInChI=1S/C21H27N3O3/c25-20-6-5-17-3-1-2-4-18(17)19(20)15-22-7-9-23(10-8-22)16-21(26)24-11-13-27-14-12-24/h1-6,25H,7-16H2/p+2
InChIKeyMDWUBEVQBRXRPZ-UHFFFAOYSA-P
XLogP-1.31
TPSA58.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-ol
CID 6927732
[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 26026735
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-morpholin-4-ylethanone
CID 8690719
1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-4-ium-1-yl]-4-phenylbutane-1,4-dione
CID 9118271
2-[1-(hydroxymethyl)naphthalen-2-yl]oxy-1-morpholin-4-ylethanone
CID 4769726
2-morpholin-4-ium-4-yl-1-(4-quinolin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 6946390
1-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]naphthalen-2-ol
CID 4144611
6-bromo-1-(morpholin-4-ium-4-ylmethyl)naphthalen-2-ol
CID 2480255
1-morpholin-4-yl-2-naphthalen-1-yloxyethanone
CID 954548
1-[4-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7999606
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
1-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]naphthalen-2-ol
CID 9330494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone (CID 8892920) is 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone is O=C(C[NH+]1CC[NH+](Cc2c(O)ccc3ccccc23)CC1)N1CCOCC1.
What is the InChIKey of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is MDWUBEVQBRXRPZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27N3O3/c25-20-6-5-17-3-1-2-4-18(17)19(20)15-22-7-9-23(10-8-22)16-21(26)24-11-13-27-14-12-24/h1-6,25H,7-16H2/p+2.
What are the key properties of 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone?
2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 371.48 g/mol, XLogP of -1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 8892920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).