1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea

C21H23N5O2 — CID 20818984

IUPAC1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea
SMILESO=C(NCCCNc1n[nH]c(=O)c2ccccc12)NC1CC1c1ccccc1
InChIInChI=1S/C21H23N5O2/c27-20-16-10-5-4-9-15(16)19(25-26-20)22-11-6-12-23-21(28)24-18-13-17(18)14-7-2-1-3-8-14/h1-5,7-10,17-18H,6,11-13H2,(H,22,25)(H,26,27)(H2,23,24,28)
InChIKeyKDFFKWHFOSBHJM-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.58
Rot. Bonds7

About 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea

1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea (PubChem CID 20818984) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea.

Molecular Properties

Compound Name1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea
PubChem CID20818984
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea
SMILESO=C(NCCCNc1n[nH]c(=O)c2ccccc12)NC1CC1c1ccccc1
InChIInChI=1S/C21H23N5O2/c27-20-16-10-5-4-9-15(16)19(25-26-20)22-11-6-12-23-21(28)24-18-13-17(18)14-7-2-1-3-8-14/h1-5,7-10,17-18H,6,11-13H2,(H,22,25)(H,26,27)(H2,23,24,28)
InChIKeyKDFFKWHFOSBHJM-UHFFFAOYSA-N
XLogP2.58
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea?
The IUPAC name of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea (CID 20818984) is 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea.
What is the SMILES notation for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea?
The canonical SMILES for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea is O=C(NCCCNc1n[nH]c(=O)c2ccccc12)NC1CC1c1ccccc1.
What is the InChIKey of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea?
The InChIKey is KDFFKWHFOSBHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-20-16-10-5-4-9-15(16)19(25-26-20)22-11-6-12-23-21(28)24-18-13-17(18)14-7-2-1-3-8-14/h1-5,7-10,17-18H,6,11-13H2,(H,22,25)(H,26,27)(H2,23,24,28).
What are the key properties of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea?
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea has a molecular weight of 377.45 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(2-phenylcyclopropyl)urea is sourced from PubChem (CID 20818984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).