N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide

C21H22N4O2 — CID 42690654

IUPACN-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
SMILESO=C(NCCOc1ccccc1)c1nnc(N2CCCC2)c2ccccc12
InChIInChI=1S/C21H22N4O2/c26-21(22-12-15-27-16-8-2-1-3-9-16)19-17-10-4-5-11-18(17)20(24-23-19)25-13-6-7-14-25/h1-5,8-11H,6-7,12-15H2,(H,22,26)
InChIKeyNUPOONKLJOYVQG-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.04
Rot. Bonds6

About N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide

N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide (PubChem CID 42690654) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
PubChem CID42690654
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
SMILESO=C(NCCOc1ccccc1)c1nnc(N2CCCC2)c2ccccc12
InChIInChI=1S/C21H22N4O2/c26-21(22-12-15-27-16-8-2-1-3-9-16)19-17-10-4-5-11-18(17)20(24-23-19)25-13-6-7-14-25/h1-5,8-11H,6-7,12-15H2,(H,22,26)
InChIKeyNUPOONKLJOYVQG-UHFFFAOYSA-N
XLogP3.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-piperidin-1-yl-N-(2-pyrrolidin-1-ylethyl)phthalazine-1-carboxamide
CID 42690593
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)phthalazine-1-carboxamide
CID 42690850
N-(3-methoxypropyl)-4-(2-methylpiperidin-1-yl)phthalazine-1-carboxamide
CID 42690821
4-(4-benzylpiperidin-1-yl)-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 42690720
N-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690648
N-[2-(dimethylamino)ethyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690891
4-[4-(2-chlorophenyl)piperazin-1-yl]-N-(3-methylbutyl)phthalazine-1-carboxamide
CID 42690854
4-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]phthalazine-1-carboxamide
CID 93009657
N-(2-phenoxyethyl)-1H-indazole-3-carboxamide
CID 27758329
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 42690916
N-(2-phenoxyethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 18532694
1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-yl-3-pyridinyl)urea
CID 86807516

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide?
The IUPAC name of N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide (CID 42690654) is N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide is O=C(NCCOc1ccccc1)c1nnc(N2CCCC2)c2ccccc12.
What is the InChIKey of N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide?
The InChIKey is NUPOONKLJOYVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(22-12-15-27-16-8-2-1-3-9-16)19-17-10-4-5-11-18(17)20(24-23-19)25-13-6-7-14-25/h1-5,8-11H,6-7,12-15H2,(H,22,26).
What are the key properties of N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide?
N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide is sourced from PubChem (CID 42690654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).