[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone

C23H29N3O4 — CID 46579816

IUPAC[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4/c1-15-8-19(2-3-20(15)26(29)30)21(27)24-4-6-25(7-5-24)22(28)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-3,8,16-18H,4-7,9-14H2,1H3
InChIKeyKBPXXETYWLJEFT-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.40
Rot. Bonds3

About [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone

[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 46579816) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID46579816
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4/c1-15-8-19(2-3-20(15)26(29)30)21(27)24-4-6-25(7-5-24)22(28)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-3,8,16-18H,4-7,9-14H2,1H3
InChIKeyKBPXXETYWLJEFT-UHFFFAOYSA-N
XLogP3.40
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.40
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

(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 41246370
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
CID 66083788
4-methyl-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16962586
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
1-adamantyl-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808527

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone (CID 46579816) is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is KBPXXETYWLJEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15-8-19(2-3-20(15)26(29)30)21(27)24-4-6-25(7-5-24)22(28)23-12-16-9-17(13-23)11-18(10-16)14-23/h2-3,8,16-18H,4-7,9-14H2,1H3.
What are the key properties of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 411.50 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 46579816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).