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

C24H31N3O2 — CID 86984557

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESO=C(NCCN1CCc2ccccc2C1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C24H31N3O2/c28-23(25-13-15-27-14-10-20-6-4-5-7-21(20)18-27)26-19-24(11-16-29-17-12-24)22-8-2-1-3-9-22/h1-9H,10-19H2,(H2,25,26,28)
InChIKeyUZSLLXSFSJZMJI-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.09
Rot. Bonds6

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea (PubChem CID 86984557) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea
PubChem CID86984557
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea
SMILESO=C(NCCN1CCc2ccccc2C1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C24H31N3O2/c28-23(25-13-15-27-14-10-20-6-4-5-7-21(20)18-27)26-19-24(11-16-29-17-12-24)22-8-2-1-3-9-22/h1-9H,10-19H2,(H2,25,26,28)
InChIKeyUZSLLXSFSJZMJI-UHFFFAOYSA-N
XLogP3.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea with MolForge

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Related Compounds

4-(aminomethyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]oxane-4-carboxamide;dihydrochloride
CID 120939135
1-[[1-(4-methylphenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 113213970
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416666
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789392
N'-[(4-phenyloxan-4-yl)methyl]-N-propyloxamide
CID 27451627
4-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100542760
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119850099
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
1-cyclopentyl-3-[(4-phenyloxan-4-yl)methyl]urea
CID 38287346
1-(2-morpholin-4-ylethyl)-3-(1-phenylcyclobutyl)urea
CID 113216911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea (CID 86984557) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea is O=C(NCCN1CCc2ccccc2C1)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
The InChIKey is UZSLLXSFSJZMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c28-23(25-13-15-27-14-10-20-6-4-5-7-21(20)18-27)26-19-24(11-16-29-17-12-24)22-8-2-1-3-9-22/h1-9H,10-19H2,(H2,25,26,28).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea has a molecular weight of 393.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]urea is sourced from PubChem (CID 86984557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).