3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide

C23H27N5O2 — CID 56517242

IUPAC3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)NCc2ccccc2N2CCN(C)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H27N5O2/c1-3-28-23(30)19-10-6-5-9-18(19)21(25-28)22(29)24-16-17-8-4-7-11-20(17)27-14-12-26(2)13-15-27/h4-11H,3,12-16H2,1-2H3,(H,24,29)
InChIKeyUCUNZNHPUODXRR-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.10
Rot. Bonds5

About 3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide

3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide (PubChem CID 56517242) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide
PubChem CID56517242
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)NCc2ccccc2N2CCN(C)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H27N5O2/c1-3-28-23(30)19-10-6-5-9-18(19)21(25-28)22(29)24-16-17-8-4-7-11-20(17)27-14-12-26(2)13-15-27/h4-11H,3,12-16H2,1-2H3,(H,24,29)
InChIKeyUCUNZNHPUODXRR-UHFFFAOYSA-N
XLogP2.10
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 56517039
N-[(2-methoxyphenyl)methyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 2713287
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 56518374
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55659910
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2,2-diphenylacetamide
CID 56518010
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]octanamide
CID 56517889
2-ethyl-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 26912236
1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 56523307
N-methyl-4-oxo-3-propyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]phthalazine-1-carboxamide
CID 31645422
3-butyl-4-oxo-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]phthalazine-1-carboxamide
CID 9463679
N-(1,3-dihydroinden-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463081
4-butoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56516937

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide (CID 56517242) is 3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)NCc2ccccc2N2CCN(C)CC2)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is UCUNZNHPUODXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-3-28-23(30)19-10-6-5-9-18(19)21(25-28)22(29)24-16-17-8-4-7-11-20(17)27-14-12-26(2)13-15-27/h4-11H,3,12-16H2,1-2H3,(H,24,29).
What are the key properties of 3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide?
3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 56517242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).