1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea

C24H24N4O3 — CID 44565460

IUPAC1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea
SMILESO=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O3/c29-24(26-22-7-3-4-8-23(22)28(30)31)25-21-11-9-18(10-12-21)13-15-27-16-14-19-5-1-2-6-20(19)17-27/h1-12H,13-17H2,(H2,25,26,29)
InChIKeyLYWURPUUGRPDKS-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.84
Rot. Bonds6

About 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea

1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea (PubChem CID 44565460) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea
PubChem CID44565460
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea
SMILESO=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O3/c29-24(26-22-7-3-4-8-23(22)28(30)31)25-21-11-9-18(10-12-21)13-15-27-16-14-19-5-1-2-6-20(19)17-27/h1-12H,13-17H2,(H2,25,26,29)
InChIKeyLYWURPUUGRPDKS-UHFFFAOYSA-N
XLogP4.84
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea (CID 44565460) is 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea is O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea?
The InChIKey is LYWURPUUGRPDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-24(26-22-7-3-4-8-23(22)28(30)31)25-21-11-9-18(10-12-21)13-15-27-16-14-19-5-1-2-6-20(19)17-27/h1-12H,13-17H2,(H2,25,26,29).
What are the key properties of 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea?
1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea has a molecular weight of 416.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 44565460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).