ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate

C18H24N4O3 — CID 59468083

IUPACethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CCNc2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C18H24N4O3/c1-2-25-18(24)22-11-8-13(9-12-22)7-10-19-16-14-5-3-4-6-15(14)17(23)21-20-16/h3-6,13H,2,7-12H2,1H3,(H,19,20)(H,21,23)
InChIKeyJZMCJYQDKIQIPZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.59
Rot. Bonds5

About ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate

ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 59468083) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate
PubChem CID59468083
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Nameethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CCNc2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C18H24N4O3/c1-2-25-18(24)22-11-8-13(9-12-22)7-10-19-16-14-5-3-4-6-15(14)17(23)21-20-16/h3-6,13H,2,7-12H2,1H3,(H,19,20)(H,21,23)
InChIKeyJZMCJYQDKIQIPZ-UHFFFAOYSA-N
XLogP2.59
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(4-oxo-3H-phthalazin-1-yl)amino]pyrrolidine-1-carboxylate
CID 59468091
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381
ethyl 4-(1H-indazole-3-carbonylamino)piperidine-1-carboxylate
CID 42477818
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
CID 21241620
1-diethoxyphosphoryl-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]urea
CID 20818795
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
2-[(4-oxo-3H-phthalazin-1-yl)amino]acetic acid
CID 119085133
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
ethyl 4-[(4-oxo-3,1-benzoxazin-2-yl)amino]piperidine-1-carboxylate
CID 72702552

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate (CID 59468083) is ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CCNc2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is JZMCJYQDKIQIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-2-25-18(24)22-11-8-13(9-12-22)7-10-19-16-14-5-3-4-6-15(14)17(23)21-20-16/h3-6,13H,2,7-12H2,1H3,(H,19,20)(H,21,23).
What are the key properties of ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate?
ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59468083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).