[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea

C21H22N6O4 — CID 41100775

IUPAC[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESCCn1nc(C(=O)NNC(=O)[C@@H](Cc2ccccc2)NC(N)=O)c2ccccc2c1=O
InChIInChI=1S/C21H22N6O4/c1-2-27-20(30)15-11-7-6-10-14(15)17(26-27)19(29)25-24-18(28)16(23-21(22)31)12-13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,24,28)(H,25,29)(H3,22,23,31)/t16-/m1/s1
InChIKeyDEMHHWSZYDJKFJ-MRXNPFEDSA-N
MW422.45 g/mol
LogP0.46
Rot. Bonds6

About [(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea

[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea (PubChem CID 41100775) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is [(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
PubChem CID41100775
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
SMILESCCn1nc(C(=O)NNC(=O)[C@@H](Cc2ccccc2)NC(N)=O)c2ccccc2c1=O
InChIInChI=1S/C21H22N6O4/c1-2-27-20(30)15-11-7-6-10-14(15)17(26-27)19(29)25-24-18(28)16(23-21(22)31)12-13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,24,28)(H,25,29)(H3,22,23,31)/t16-/m1/s1
InChIKeyDEMHHWSZYDJKFJ-MRXNPFEDSA-N
XLogP0.46
TPSA148.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea
CID 4848187
N-[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479708
N-[1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46652011
N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24636769
N'-(1-benzofuran-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 8838626
3-ethyl-N'-[3-(methoxymethyl)benzoyl]-4-oxophthalazine-1-carbohydrazide
CID 9369810
N-[3-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 4806035
N-(1,3-diphenylpropan-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 18271120
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
3-ethyl-N'-(3-methoxy-4-phenylmethoxybenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 27563734
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005
3-ethyl-4-oxo-N'-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]phthalazine-1-carbohydrazide
CID 35767282

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
The IUPAC name of [(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea (CID 41100775) is [(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea.
What is the SMILES notation for [(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
The canonical SMILES for [(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea is CCn1nc(C(=O)NNC(=O)[C@@H](Cc2ccccc2)NC(N)=O)c2ccccc2c1=O.
What is the InChIKey of [(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
The InChIKey is DEMHHWSZYDJKFJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-2-27-20(30)15-11-7-6-10-14(15)17(26-27)19(29)25-24-18(28)16(23-21(22)31)12-13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,24,28)(H,25,29)(H3,22,23,31)/t16-/m1/s1.
What are the key properties of [(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea?
[(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea has a molecular weight of 422.45 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 41100775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).