N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide

C24H33N5O4 — CID 55842605

IUPACN-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C24H33N5O4/c1-16(27-5-7-28(8-6-27)20-3-2-4-21(12-20)29(32)33)22(30)25-23(31)26-24-13-17-9-18(14-24)11-19(10-17)15-24/h2-4,12,16-19H,5-11,13-15H2,1H3,(H2,25,26,30,31)
InChIKeyXAVMQEYHNWKKRS-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.90
Rot. Bonds5

About N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide

N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide (PubChem CID 55842605) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
PubChem CID55842605
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC NameN-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C24H33N5O4/c1-16(27-5-7-28(8-6-27)20-3-2-4-21(12-20)29(32)33)22(30)25-23(31)26-24-13-17-9-18(14-24)11-19(10-17)15-24/h2-4,12,16-19H,5-11,13-15H2,1H3,(H2,25,26,30,31)
InChIKeyXAVMQEYHNWKKRS-UHFFFAOYSA-N
XLogP2.90
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55842863
(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 29114565
(2S)-2-[4-[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 51928773
N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 42913646
N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55364697
N-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9345941
1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908117
(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 26424151
N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 55739123
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 25347067
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide (CID 55842605) is N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide is CC(C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
The InChIKey is XAVMQEYHNWKKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-16(27-5-7-28(8-6-27)20-3-2-4-21(12-20)29(32)33)22(30)25-23(31)26-24-13-17-9-18(14-24)11-19(10-17)15-24/h2-4,12,16-19H,5-11,13-15H2,1H3,(H2,25,26,30,31).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide has a molecular weight of 455.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 55842605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).