N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C25H29N5O3 — CID 55517726

IUPACN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H29N5O3/c1-17(2)30-25(33)21-11-7-6-10-20(21)23(28-30)24(32)27-19-12-14-29(15-13-19)16-22(31)26-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyJVBKWXHHNKFPNU-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.81
Rot. Bonds6

About N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 55517726) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID55517726
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H29N5O3/c1-17(2)30-25(33)21-11-7-6-10-20(21)23(28-30)24(32)27-19-12-14-29(15-13-19)16-22(31)26-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyJVBKWXHHNKFPNU-UHFFFAOYSA-N
XLogP2.81
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide
CID 55501814
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740
N-[4-[(2-methoxyacetyl)amino]phenyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46421233
N-[1-(2-phenylethyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 10834269
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068
N'-(3-cyclopentylpropanoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874862
4-amino-N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]pentanamide
CID 120564436
6-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]pyridine-2-carboxylic acid
CID 119180037
N-[1-(4-phenylbutyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 11796305
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2,2-dimethylpropanamide
CID 3220730
4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 95191216

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 55517726) is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is JVBKWXHHNKFPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17(2)30-25(33)21-11-7-6-10-20(21)23(28-30)24(32)27-19-12-14-29(15-13-19)16-22(31)26-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 55517726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).