[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone

C23H27N3O4 — CID 31828722

IUPAC[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N(C)C)CC2)c(C)c1
InChIInChI=1S/C23H27N3O4/c1-15-5-7-19(16(2)13-15)22(27)17-9-11-25(12-10-17)23(28)20-14-18(26(29)30)6-8-21(20)24(3)4/h5-8,13-14,17H,9-12H2,1-4H3
InChIKeyOUXVVUXSKZEVAS-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.01
Rot. Bonds5

About [1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone

[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 31828722) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
PubChem CID31828722
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N(C)C)CC2)c(C)c1
InChIInChI=1S/C23H27N3O4/c1-15-5-7-19(16(2)13-15)22(27)17-9-11-25(12-10-17)23(28)20-14-18(26(29)30)6-8-21(20)24(3)4/h5-8,13-14,17H,9-12H2,1-4H3
InChIKeyOUXVVUXSKZEVAS-UHFFFAOYSA-N
XLogP4.01
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]ethanone
CID 82121250
N-[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-4-fluorobenzamide
CID 33010352
N-(1,3-benzodioxol-5-yl)-1-[2-(dimethylamino)-5-nitrobenzoyl]piperidine-4-carboxamide
CID 31715013
1-(2,4-dimethylbenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 84546564
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 9272802
(2,4-dimethylphenyl)-[1-[(5-nitroindazol-1-yl)methyl]piperidin-4-yl]methanone
CID 32794355
4-bromo-3-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide
CID 31827988
(3-aminopyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 62067347
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
(2,4-dimethylphenyl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 31826968
[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
[2-(dimethylamino)-5-nitrophenyl]-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 46439359

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone (CID 31828722) is [1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)C2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N(C)C)CC2)c(C)c1.
What is the InChIKey of [1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is OUXVVUXSKZEVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-5-7-19(16(2)13-15)22(27)17-9-11-25(12-10-17)23(28)20-14-18(26(29)30)6-8-21(20)24(3)4/h5-8,13-14,17H,9-12H2,1-4H3.
What are the key properties of [1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone?
[1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 409.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)-5-nitrobenzoyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 31828722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).