N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide

C23H27N5O3 — CID 20819596

IUPACN'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide
SMILESCN(CCCNc1n[nH]c(=O)c2ccccc12)C(=O)CCCC(=O)Nc1ccccc1
InChIInChI=1S/C23H27N5O3/c1-28(21(30)14-7-13-20(29)25-17-9-3-2-4-10-17)16-8-15-24-22-18-11-5-6-12-19(18)23(31)27-26-22/h2-6,9-12H,7-8,13-16H2,1H3,(H,24,26)(H,25,29)(H,27,31)
InChIKeyBNUVTHSEDFXTGT-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.99
Rot. Bonds10

About N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide

N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide (PubChem CID 20819596) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide.

Molecular Properties

Compound NameN'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide
PubChem CID20819596
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide
SMILESCN(CCCNc1n[nH]c(=O)c2ccccc12)C(=O)CCCC(=O)Nc1ccccc1
InChIInChI=1S/C23H27N5O3/c1-28(21(30)14-7-13-20(29)25-17-9-3-2-4-10-17)16-8-15-24-22-18-11-5-6-12-19(18)23(31)27-26-22/h2-6,9-12H,7-8,13-16H2,1H3,(H,24,26)(H,25,29)(H,27,31)
InChIKeyBNUVTHSEDFXTGT-UHFFFAOYSA-N
XLogP2.99
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818782
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
2-[(4-oxo-3H-phthalazin-1-yl)amino]acetic acid
CID 119085133
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide
CID 20819233
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
4-[3-(benzylamino)propylamino]-2H-phthalazin-1-one
CID 22343074
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 20818795
4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]-N-phenylbutanamide
CID 142203180

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide?
The IUPAC name of N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide (CID 20819596) is N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide.
What is the SMILES notation for N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide?
The canonical SMILES for N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide is CN(CCCNc1n[nH]c(=O)c2ccccc12)C(=O)CCCC(=O)Nc1ccccc1.
What is the InChIKey of N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide?
The InChIKey is BNUVTHSEDFXTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-28(21(30)14-7-13-20(29)25-17-9-3-2-4-10-17)16-8-15-24-22-18-11-5-6-12-19(18)23(31)27-26-22/h2-6,9-12H,7-8,13-16H2,1H3,(H,24,26)(H,25,29)(H,27,31).
What are the key properties of N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide?
N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide has a molecular weight of 421.50 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-N-phenylpentanediamide is sourced from PubChem (CID 20819596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).