2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea

C26H24Cl4N4O — CID 159630910

IUPAC2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESNCCc1ccc(Cl)c(Cl)c1.O=C(NCCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12
InChIInChI=1S/C18H15Cl2N3O.C8H9Cl2N/c19-15-5-4-12(10-16(15)20)6-9-22-18(24)23-17-3-1-2-13-11-21-8-7-14(13)17;9-7-2-1-6(3-4-11)5-8(7)10/h1-5,7-8,10-11H,6,9H2,(H2,22,23,24);1-2,5H,3-4,11H2
InChIKeyMPCOBZMFPYWZGG-UHFFFAOYSA-N
MW550.32 g/mol
LogP7.40
Rot. Bonds6

About 2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea

2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea (PubChem CID 159630910) has the molecular formula C26H24Cl4N4O and a molecular weight of 550.32 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
PubChem CID159630910
Molecular FormulaC26H24Cl4N4O
Molecular Weight550.32 g/mol
Exact Mass548.07
IUPAC Name2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
SMILESNCCc1ccc(Cl)c(Cl)c1.O=C(NCCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12
InChIInChI=1S/C18H15Cl2N3O.C8H9Cl2N/c19-15-5-4-12(10-16(15)20)6-9-22-18(24)23-17-3-1-2-13-11-21-8-7-14(13)17;9-7-2-1-6(3-4-11)5-8(7)10/h1-5,7-8,10-11H,6,9H2,(H2,22,23,24);1-2,5H,3-4,11H2
InChIKeyMPCOBZMFPYWZGG-UHFFFAOYSA-N
XLogP7.40
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.32
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea (CID 159630910) is 2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea is NCCc1ccc(Cl)c(Cl)c1.O=C(NCCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12.
What is the InChIKey of 2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea?
The InChIKey is MPCOBZMFPYWZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O.C8H9Cl2N/c19-15-5-4-12(10-16(15)20)6-9-22-18(24)23-17-3-1-2-13-11-21-8-7-14(13)17;9-7-2-1-6(3-4-11)5-8(7)10/h1-5,7-8,10-11H,6,9H2,(H2,22,23,24);1-2,5H,3-4,11H2.
What are the key properties of 2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea?
2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea has a molecular weight of 550.32 g/mol, XLogP of 7.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 159630910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).