N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide

C26H26N4O3 — CID 20819471

IUPACN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide
SMILESO=C(CCc1ccc(Oc2ccccc2)cc1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C26H26N4O3/c31-24(16-13-19-11-14-21(15-12-19)33-20-7-2-1-3-8-20)27-17-6-18-28-25-22-9-4-5-10-23(22)26(32)30-29-25/h1-5,7-12,14-15H,6,13,16-18H2,(H,27,31)(H,28,29)(H,30,32)
InChIKeyDCJIBRPOCXSCFJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.27
Rot. Bonds10

About N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide

N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide (PubChem CID 20819471) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide
PubChem CID20819471
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide
SMILESO=C(CCc1ccc(Oc2ccccc2)cc1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C26H26N4O3/c31-24(16-13-19-11-14-21(15-12-19)33-20-7-2-1-3-8-20)27-17-6-18-28-25-22-9-4-5-10-23(22)26(32)30-29-25/h1-5,7-12,14-15H,6,13,16-18H2,(H,27,31)(H,28,29)(H,30,32)
InChIKeyDCJIBRPOCXSCFJ-UHFFFAOYSA-N
XLogP4.27
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
CID 20819178
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819045
2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
CID 20818829
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 22343176
3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343338
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 20818779
4-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
CID 20819157
4-[3-(4-methoxyphenyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]butanamide
CID 20819152
3-(4-fluorophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
CID 110734347
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
CID 20818956
2,2-dichloro-1-methyl-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]cyclopropane-1-carboxamide
CID 20818805

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide?
The IUPAC name of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide (CID 20819471) is N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide.
What is the SMILES notation for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide?
The canonical SMILES for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide is O=C(CCc1ccc(Oc2ccccc2)cc1)NCCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide?
The InChIKey is DCJIBRPOCXSCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-24(16-13-19-11-14-21(15-12-19)33-20-7-2-1-3-8-20)27-17-6-18-28-25-22-9-4-5-10-23(22)26(32)30-29-25/h1-5,7-12,14-15H,6,13,16-18H2,(H,27,31)(H,28,29)(H,30,32).
What are the key properties of N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide?
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide has a molecular weight of 442.52 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 20819471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).