3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea

C18H22Cl2N4O — CID 3387581

IUPAC3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea
SMILESCC(c1cccnc1)N(CCN(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2N4O/c1-13(14-5-4-8-21-12-14)24(10-9-23(2)3)18(25)22-15-6-7-16(19)17(20)11-15/h4-8,11-13H,9-10H2,1-3H3,(H,22,25)
InChIKeyNUDRYVKIAXEUMG-UHFFFAOYSA-N
MW381.31 g/mol
LogP4.55
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea

3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea (PubChem CID 3387581) has the molecular formula C18H22Cl2N4O and a molecular weight of 381.31 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea
PubChem CID3387581
Molecular FormulaC18H22Cl2N4O
Molecular Weight381.31 g/mol
Exact Mass380.12
IUPAC Name3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea
SMILESCC(c1cccnc1)N(CCN(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2N4O/c1-13(14-5-4-8-21-12-14)24(10-9-23(2)3)18(25)22-15-6-7-16(19)17(20)11-15/h4-8,11-13H,9-10H2,1-3H3,(H,22,25)
InChIKeyNUDRYVKIAXEUMG-UHFFFAOYSA-N
XLogP4.55
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea (CID 3387581) is 3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea is CC(c1cccnc1)N(CCN(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea?
The InChIKey is NUDRYVKIAXEUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4O/c1-13(14-5-4-8-21-12-14)24(10-9-23(2)3)18(25)22-15-6-7-16(19)17(20)11-15/h4-8,11-13H,9-10H2,1-3H3,(H,22,25).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea?
3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea has a molecular weight of 381.31 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-3-ylethyl)urea is sourced from PubChem (CID 3387581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).