1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide

C21H29N5O3 — CID 18227266

IUPAC1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide
SMILESCCn1c(NNC(=O)C2CCN(C(=O)C(C)(C)C)CC2)nc2ccccc2c1=O
InChIInChI=1S/C21H29N5O3/c1-5-26-18(28)15-8-6-7-9-16(15)22-20(26)24-23-17(27)14-10-12-25(13-11-14)19(29)21(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,22,24)(H,23,27)
InChIKeyNCTSUMLLTUZITF-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.14
Rot. Bonds4

About 1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide

1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide (PubChem CID 18227266) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide
PubChem CID18227266
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide
SMILESCCn1c(NNC(=O)C2CCN(C(=O)C(C)(C)C)CC2)nc2ccccc2c1=O
InChIInChI=1S/C21H29N5O3/c1-5-26-18(28)15-8-6-7-9-16(15)22-20(26)24-23-17(27)14-10-12-25(13-11-14)19(29)21(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,22,24)(H,23,27)
InChIKeyNCTSUMLLTUZITF-UHFFFAOYSA-N
XLogP2.14
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)cyclohexane-1-carbohydrazide
CID 17475140
(2R)-1-(benzenesulfonyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-2-carbohydrazide
CID 51925984
3-cyclopentyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)propanehydrazide
CID 24645871
2-cyclopentyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide
CID 18139328
(2R,3S)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26062346
2-(2,6-dichlorophenyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)acetohydrazide
CID 51251509
5-chloro-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 46554488
N'-(3-ethyl-4-oxoquinazolin-2-yl)-6-methylpyridine-2-carbohydrazide
CID 134001910
tert-butyl N-[1-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 55561640
2-(4-chlorophenoxy)-N'-(3-ethyl-4-oxoquinazolin-2-yl)-2-methylpropanehydrazide
CID 24598212
N'-(3-ethyl-4-oxoquinazolin-2-yl)-3,4-dimethylbenzohydrazide
CID 51251526
N'-(3-ethyl-4-oxoquinazolin-2-yl)-1-methylindole-3-carbohydrazide
CID 46554469

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide (CID 18227266) is 1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide is CCn1c(NNC(=O)C2CCN(C(=O)C(C)(C)C)CC2)nc2ccccc2c1=O.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide?
The InChIKey is NCTSUMLLTUZITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-5-26-18(28)15-8-6-7-9-16(15)22-20(26)24-23-17(27)14-10-12-25(13-11-14)19(29)21(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,22,24)(H,23,27).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide?
1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide has a molecular weight of 399.50 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N'-(3-ethyl-4-oxoquinazolin-2-yl)piperidine-4-carbohydrazide is sourced from PubChem (CID 18227266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).