3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile

C25H29N5O3 — CID 175368263

IUPAC3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
SMILESCCOCOc1cc(C#N)ccc1-c1nnc(NC2CCCN(CCO)C2)c2ccccc12
InChIInChI=1S/C25H29N5O3/c1-2-32-17-33-23-14-18(15-26)9-10-22(23)24-20-7-3-4-8-21(20)25(29-28-24)27-19-6-5-11-30(16-19)12-13-31/h3-4,7-10,14,19,31H,2,5-6,11-13,16-17H2,1H3,(H,27,29)
InChIKeyYFTJXACSNYPTGK-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.41
Rot. Bonds9

About 3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile

3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile (PubChem CID 175368263) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
PubChem CID175368263
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
SMILESCCOCOc1cc(C#N)ccc1-c1nnc(NC2CCCN(CCO)C2)c2ccccc12
InChIInChI=1S/C25H29N5O3/c1-2-32-17-33-23-14-18(15-26)9-10-22(23)24-20-7-3-4-8-21(20)25(29-28-24)27-19-6-5-11-30(16-19)12-13-31/h3-4,7-10,14,19,31H,2,5-6,11-13,16-17H2,1H3,(H,27,29)
InChIKeyYFTJXACSNYPTGK-UHFFFAOYSA-N
XLogP3.41
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 166151237
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol
CID 168973382
5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
CID 176742603
4-[2-(methoxymethoxy)-4-(2-trimethylsilylethynyl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599400
2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
CID 170027495
2-[4-[[1-(2-fluoroethyl)piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170165639
4-[2-(methoxymethoxy)-4-(triazol-2-yl)phenyl]-N-(1-methylpiperidin-3-yl)phthalazin-1-amine
CID 175599366
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435225
2-[3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435226
N-[1-(2-fluoroethyl)piperidin-3-yl]-4-(4-methoxyphenyl)phthalazin-1-amine
CID 169230447
4-(4-cyclopropyl-2-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]phthalazin-1-amine
CID 166151208
4-[4-[(5,5-difluoro-1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-3-hydroxybenzonitrile
CID 175368116

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile?
The IUPAC name of 3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile (CID 175368263) is 3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile.
What is the SMILES notation for 3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile?
The canonical SMILES for 3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile is CCOCOc1cc(C#N)ccc1-c1nnc(NC2CCCN(CCO)C2)c2ccccc12.
What is the InChIKey of 3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile?
The InChIKey is YFTJXACSNYPTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-2-32-17-33-23-14-18(15-26)9-10-22(23)24-20-7-3-4-8-21(20)25(29-28-24)27-19-6-5-11-30(16-19)12-13-31/h3-4,7-10,14,19,31H,2,5-6,11-13,16-17H2,1H3,(H,27,29).
What are the key properties of 3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile?
3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile has a molecular weight of 447.54 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethoxy)-4-[4-[[1-(2-hydroxyethyl)piperidin-3-yl]amino]phthalazin-1-yl]benzonitrile is sourced from PubChem (CID 175368263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).