(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea

C24H20Cl4N4O — CID 157232637

IUPAC(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea
SMILESNCc1ccc(Cl)c(Cl)c1.O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12
InChIInChI=1S/C17H13Cl2N3O.C7H7Cl2N/c18-14-5-4-11(8-15(14)19)9-21-17(23)22-16-3-1-2-12-10-20-7-6-13(12)16;8-6-2-1-5(4-10)3-7(6)9/h1-8,10H,9H2,(H2,21,22,23);1-3H,4,10H2
InChIKeyAUGULQICZRCFHV-UHFFFAOYSA-N
MW522.26 g/mol
LogP7.32
Rot. Bonds4

About (3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea

(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea (PubChem CID 157232637) has the molecular formula C24H20Cl4N4O and a molecular weight of 522.26 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea
PubChem CID157232637
Molecular FormulaC24H20Cl4N4O
Molecular Weight522.26 g/mol
Exact Mass520.04
IUPAC Name(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea
SMILESNCc1ccc(Cl)c(Cl)c1.O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12
InChIInChI=1S/C17H13Cl2N3O.C7H7Cl2N/c18-14-5-4-11(8-15(14)19)9-21-17(23)22-16-3-1-2-12-10-20-7-6-13(12)16;8-6-2-1-5(4-10)3-7(6)9/h1-8,10H,9H2,(H2,21,22,23);1-3H,4,10H2
InChIKeyAUGULQICZRCFHV-UHFFFAOYSA-N
XLogP7.32
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.26
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
CID 159630910
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 22032673
1-[2-(2,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
CID 10406200
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
2-(3,4-dichlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide
CID 156906657
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
1-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 3844619
3-(4-chlorophenyl)-N-isoquinolin-5-ylpropanamide
CID 29372808
2-amino-N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]acetamide
CID 54928661

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of (3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea (CID 157232637) is (3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for (3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for (3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea is NCc1ccc(Cl)c(Cl)c1.O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12.
What is the InChIKey of (3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea?
The InChIKey is AUGULQICZRCFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O.C7H7Cl2N/c18-14-5-4-11(8-15(14)19)9-21-17(23)22-16-3-1-2-12-10-20-7-6-13(12)16;8-6-2-1-5(4-10)3-7(6)9/h1-8,10H,9H2,(H2,21,22,23);1-3H,4,10H2.
What are the key properties of (3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea?
(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea has a molecular weight of 522.26 g/mol, XLogP of 7.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 157232637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).