N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide

C24H34N3O+ — CID 7122454

IUPACN-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H33N3O/c28-23(25-24-16-20-13-21(17-24)15-22(14-20)18-24)27-11-9-26(10-12-27)8-4-7-19-5-2-1-3-6-19/h1-7,20-22H,8-18H2,(H,25,28)/p+1/b7-4+
InChIKeyBAPDHCWQZAEOFY-QPJJXVBHSA-O
MW380.56 g/mol
LogP2.58
Rot. Bonds4

About N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide

N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide (PubChem CID 7122454) has the molecular formula C24H34N3O+ and a molecular weight of 380.56 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide
PubChem CID7122454
Molecular FormulaC24H34N3O+
Molecular Weight380.56 g/mol
Exact Mass380.27
IUPAC NameN-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H33N3O/c28-23(25-24-16-20-13-21(17-24)15-22(14-20)18-24)27-11-9-26(10-12-27)8-4-7-19-5-2-1-3-6-19/h1-7,20-22H,8-18H2,(H,25,28)/p+1/b7-4+
InChIKeyBAPDHCWQZAEOFY-QPJJXVBHSA-O
XLogP2.58
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-cyclohexyl-4-(3-phenylprop-2-enyl)piperazin-4-ium-1-carboxamide
CID 3564830
(1S,2R,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11881272
(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 7122354
N-(1-adamantyl)-4-(benzenesulfonyl)piperazine-1-carboxamide
CID 108896114
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 2095198
N-(1-adamantyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carboxamide
CID 4660551
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
CID 7372101
(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 7248366
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8803553
1-[(E)-3-phenylprop-2-enyl]-N'-(thiophene-2-carbonyl)piperidin-1-ium-4-carbohydrazide
CID 6987129

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide (CID 7122454) is N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)N1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide?
The InChIKey is BAPDHCWQZAEOFY-QPJJXVBHSA-O. The full InChI is InChI=1S/C24H33N3O/c28-23(25-24-16-20-13-21(17-24)15-22(14-20)18-24)27-11-9-26(10-12-27)8-4-7-19-5-2-1-3-6-19/h1-7,20-22H,8-18H2,(H,25,28)/p+1/b7-4+.
What are the key properties of N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide?
N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide has a molecular weight of 380.56 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide is sourced from PubChem (CID 7122454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).