(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

C25H39N3O2+2 — CID 9130350

IUPAC(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(C[NH+]2CC[NH+](C(C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C25H37N3O2/c1-18(24(29)26-25-14-20-11-21(15-25)13-22(12-20)16-25)28-9-7-27(8-10-28)17-19-3-5-23(30-2)6-4-19/h3-6,18,20-22H,7-17H2,1-2H3,(H,26,29)/p+2
InChIKeyVPDRCUBSLTUYAI-UHFFFAOYSA-P
MW413.61 g/mol
LogP0.45
Rot. Bonds6

About (2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 9130350) has the molecular formula C25H39N3O2+2 and a molecular weight of 413.61 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID9130350
Molecular FormulaC25H39N3O2+2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCOc1ccc(C[NH+]2CC[NH+](C(C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C25H37N3O2/c1-18(24(29)26-25-14-20-11-21(15-25)13-22(12-20)16-25)28-9-7-27(8-10-28)17-19-3-5-23(30-2)6-4-19/h3-6,18,20-22H,7-17H2,1-2H3,(H,26,29)/p+2
InChIKeyVPDRCUBSLTUYAI-UHFFFAOYSA-P
XLogP0.45
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 9130658
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9389666
(2R)-N-(1-adamantyl)-2-(4-methoxyphenoxy)propanamide
CID 42063752
(2S)-N-(cyclohexylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130463
(2R)-N-(3-acetylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130126
N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 4028517
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
N-(1-adamantyl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propanamide
CID 112804482
N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 17499638
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8693351
(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9300435

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide (CID 9130350) is (2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is COc1ccc(C[NH+]2CC[NH+](C(C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of (2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is VPDRCUBSLTUYAI-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H37N3O2/c1-18(24(29)26-25-14-20-11-21(15-25)13-22(12-20)16-25)28-9-7-27(8-10-28)17-19-3-5-23(30-2)6-4-19/h3-6,18,20-22H,7-17H2,1-2H3,(H,26,29)/p+2.
What are the key properties of (2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 413.61 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 9130350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).