3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide

C23H31N3O+2 — CID 4755836

IUPAC3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESO=C(CC[NH+]1CC[NH+](Cc2ccccc2)CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C23H29N3O/c27-23(24-22-10-9-20-7-4-8-21(20)17-22)11-12-25-13-15-26(16-14-25)18-19-5-2-1-3-6-19/h1-3,5-6,9-10,17H,4,7-8,11-16,18H2,(H,24,27)/p+2
InChIKeyWOTGTNJBPTXKAI-UHFFFAOYSA-P
MW365.52 g/mol
LogP0.49
Rot. Bonds6

About 3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide

3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide (PubChem CID 4755836) has the molecular formula C23H31N3O+2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
PubChem CID4755836
Molecular FormulaC23H31N3O+2
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
SMILESO=C(CC[NH+]1CC[NH+](Cc2ccccc2)CC1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C23H29N3O/c27-23(24-22-10-9-20-7-4-8-21(20)17-22)11-12-25-13-15-26(16-14-25)18-19-5-2-1-3-6-19/h1-3,5-6,9-10,17H,4,7-8,11-16,18H2,(H,24,27)/p+2
InChIKeyWOTGTNJBPTXKAI-UHFFFAOYSA-P
XLogP0.49
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanamide
CID 4239191
N-(2,3-dihydro-1H-inden-5-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18135257
N-(2,3-dihydro-1H-inden-5-yl)-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 7431880
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-naphthalen-2-ylacetamide
CID 2697461
3-(3-aminophenyl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 43309050
3-(4-benzylpiperazine-1,4-diium-1-yl)propanoic acid dichloride
CID 44661832
N-(2,3-dihydro-1H-inden-5-yl)-5-hydroxypentanamide
CID 79199175
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
3-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 8597782
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435795
N-(2,3-dihydro-1H-inden-5-yl)-2-sulfanylacetamide
CID 60650065
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108614

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The IUPAC name of 3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide (CID 4755836) is 3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide.
What is the SMILES notation for 3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The canonical SMILES for 3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide is O=C(CC[NH+]1CC[NH+](Cc2ccccc2)CC1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
The InChIKey is WOTGTNJBPTXKAI-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H29N3O/c27-23(24-22-10-9-20-7-4-8-21(20)17-22)11-12-25-13-15-26(16-14-25)18-19-5-2-1-3-6-19/h1-3,5-6,9-10,17H,4,7-8,11-16,18H2,(H,24,27)/p+2.
What are the key properties of 3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide?
3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide has a molecular weight of 365.52 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide is sourced from PubChem (CID 4755836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).