1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone

C21H26ClN3O3 — CID 27808527

IUPAC1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26ClN3O3/c22-17-1-2-18(19(10-17)25(27)28)23-3-5-24(6-4-23)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2
InChIKeyGYZYQDJWEPWTLB-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.11
Rot. Bonds3

About 1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone

1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 27808527) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID27808527
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26ClN3O3/c22-17-1-2-18(19(10-17)25(27)28)23-3-5-24(6-4-23)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2
InChIKeyGYZYQDJWEPWTLB-UHFFFAOYSA-N
XLogP4.11
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-adamantyl-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]methanone
CID 55484705
1-adamantyl-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 2948026
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 41435100
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 27808563
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
(2-chloro-5-iodophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2896488
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 46579816

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (CID 27808527) is 1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is O=C(N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is GYZYQDJWEPWTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c22-17-1-2-18(19(10-17)25(27)28)23-3-5-24(6-4-23)20(26)21-11-14-7-15(12-21)9-16(8-14)13-21/h1-2,10,14-16H,3-9,11-13H2.
What are the key properties of 1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 403.91 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 27808527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).