1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea

C23H30Cl2F2N4O — CID 23567270

IUPAC1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea
SMILESCN(C)CCCNCCC(C)(CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H30Cl2F2N4O/c1-23(9-11-28-10-4-12-31(2)3,16-5-7-18(24)19(25)13-16)15-29-22(32)30-17-6-8-20(26)21(27)14-17/h5-8,13-14,28H,4,9-12,15H2,1-3H3,(H2,29,30,32)
InChIKeyNBCGXMXNVWBQTD-UHFFFAOYSA-N
MW487.42 g/mol
LogP5.28
Rot. Bonds11

About 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea

1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea (PubChem CID 23567270) has the molecular formula C23H30Cl2F2N4O and a molecular weight of 487.42 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea
PubChem CID23567270
Molecular FormulaC23H30Cl2F2N4O
Molecular Weight487.42 g/mol
Exact Mass486.18
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea
SMILESCN(C)CCCNCCC(C)(CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H30Cl2F2N4O/c1-23(9-11-28-10-4-12-31(2)3,16-5-7-18(24)19(25)13-16)15-29-22(32)30-17-6-8-20(26)21(27)14-17/h5-8,13-14,28H,4,9-12,15H2,1-3H3,(H2,29,30,32)
InChIKeyNBCGXMXNVWBQTD-UHFFFAOYSA-N
XLogP5.28
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea (CID 23567270) is 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea is CN(C)CCCNCCC(C)(CNC(=O)Nc1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea?
The InChIKey is NBCGXMXNVWBQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2F2N4O/c1-23(9-11-28-10-4-12-31(2)3,16-5-7-18(24)19(25)13-16)15-29-22(32)30-17-6-8-20(26)21(27)14-17/h5-8,13-14,28H,4,9-12,15H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea?
1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 487.42 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]-2-methylbutyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 23567270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).