2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide

C21H19N5O3 — CID 25334274

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
SMILESCn1ccnc1[C@@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C21H19N5O3/c1-25-12-11-22-19(25)18(14-7-3-2-4-8-14)23-17(27)13-26-21(29)16-10-6-5-9-15(16)20(28)24-26/h2-12,18H,13H2,1H3,(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyXWXVKOFCVPDZPC-SFHVURJKSA-N
MW389.42 g/mol
LogP1.33
Rot. Bonds5

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide (PubChem CID 25334274) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
PubChem CID25334274
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
SMILESCn1ccnc1[C@@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C21H19N5O3/c1-25-12-11-22-19(25)18(14-7-3-2-4-8-14)23-17(27)13-26-21(29)16-10-6-5-9-15(16)20(28)24-26/h2-12,18H,13H2,1H3,(H,23,27)(H,24,28)/t18-/m0/s1
InChIKeyXWXVKOFCVPDZPC-SFHVURJKSA-N
XLogP1.33
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,5-dimethylimidazol-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 90647674
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-piperidin-1-ylacetamide
CID 17490913
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 31356926
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-naphthalen-1-yloxyacetamide
CID 17446536
N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-2-phenylsulfanylacetamide
CID 40809503
2-(4-bromophenyl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 46512994
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 41312473
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 24683970
2-(3-cyano-1,2,4-triazol-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 42933607
4-(azepan-1-yl)-N-[(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 90652611

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide (CID 25334274) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide is Cn1ccnc1[C@@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1ccccc1.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
The InChIKey is XWXVKOFCVPDZPC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-25-12-11-22-19(25)18(14-7-3-2-4-8-14)23-17(27)13-26-21(29)16-10-6-5-9-15(16)20(28)24-26/h2-12,18H,13H2,1H3,(H,23,27)(H,24,28)/t18-/m0/s1.
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide has a molecular weight of 389.42 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide is sourced from PubChem (CID 25334274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).