N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

C24H21N3O3 — CID 27844708

IUPACN-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3O3/c28-21(15-16-27-24(30)20-14-8-7-13-19(20)23(29)26-27)25-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,22H,15-16H2,(H,25,28)(H,26,29)
InChIKeyOXESDOACZJDQBK-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.99
Rot. Bonds6

About N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (PubChem CID 27844708) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.

Molecular Properties

Compound NameN-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
PubChem CID27844708
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC NameN-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3O3/c28-21(15-16-27-24(30)20-14-8-7-13-19(20)23(29)26-27)25-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,22H,15-16H2,(H,25,28)(H,26,29)
InChIKeyOXESDOACZJDQBK-UHFFFAOYSA-N
XLogP2.99
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]propanoic acid
CID 119243859
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
CID 46565169
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]-3-methylpentanoic acid
CID 119211581
(E)-2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]hex-4-enoic acid
CID 120694287
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25334274
N-(2-anilinophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 112773070
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
N-(3-aminopropyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 119406745
N-[4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 78804551
2-[2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119241592

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The IUPAC name of N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (CID 27844708) is N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.
What is the SMILES notation for N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The canonical SMILES for N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The InChIKey is OXESDOACZJDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c28-21(15-16-27-24(30)20-14-8-7-13-19(20)23(29)26-27)25-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,22H,15-16H2,(H,25,28)(H,26,29).
What are the key properties of N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide has a molecular weight of 399.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is sourced from PubChem (CID 27844708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).