1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea

C28H20ClN7O2 — CID 6417463

IUPAC1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
SMILESN#CC(C#N)=C(COc1cccc(Cl)c1)Nc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1
InChIInChI=1S/C28H20ClN7O2/c29-21-9-6-10-22(15-21)38-18-26(20(16-30)17-31)32-24-11-4-5-12-25(24)33-28(37)34-27-14-13-23(35-36-27)19-7-2-1-3-8-19/h1-15,32H,18H2,(H2,33,34,36,37)
InChIKeyBTYMLZCJVPFTNQ-UHFFFAOYSA-N
MW521.97 g/mol
LogP6.23
Rot. Bonds8

About 1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea

1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea (PubChem CID 6417463) has the molecular formula C28H20ClN7O2 and a molecular weight of 521.97 g/mol. Its IUPAC name is 1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea.

Molecular Properties

Compound Name1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
PubChem CID6417463
Molecular FormulaC28H20ClN7O2
Molecular Weight521.97 g/mol
Exact Mass521.14
IUPAC Name1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
SMILESN#CC(C#N)=C(COc1cccc(Cl)c1)Nc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1
InChIInChI=1S/C28H20ClN7O2/c29-21-9-6-10-22(15-21)38-18-26(20(16-30)17-31)32-24-11-4-5-12-25(24)33-28(37)34-27-14-13-23(35-36-27)19-7-2-1-3-8-19/h1-15,32H,18H2,(H2,33,34,36,37)
InChIKeyBTYMLZCJVPFTNQ-UHFFFAOYSA-N
XLogP6.23
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[1,1-dicyano-3-(4-nitrophenoxy)prop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417528
1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417468
1-[2-[[3-(carbamoylamino)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417633
2-(3-chlorophenoxy)-N-(2-phenylphenyl)acetamide
CID 7818854
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate
CID 6417465
1-[2-[(4-tert-butyl-5-cyano-1,3-thiazol-2-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417461
2-amino-2-phenyl-N-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenoxy]acetamide
CID 6417496
N-[2-(chloromethyl)phenyl]-2-(3-chlorophenoxy)acetamide
CID 114298101
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6417506
1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea
CID 112970884
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55422486
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982982

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?
The IUPAC name of 1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea (CID 6417463) is 1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea.
What is the SMILES notation for 1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?
The canonical SMILES for 1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea is N#CC(C#N)=C(COc1cccc(Cl)c1)Nc1ccccc1NC(=O)Nc1ccc(-c2ccccc2)nn1.
What is the InChIKey of 1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?
The InChIKey is BTYMLZCJVPFTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN7O2/c29-21-9-6-10-22(15-21)38-18-26(20(16-30)17-31)32-24-11-4-5-12-25(24)33-28(37)34-27-14-13-23(35-36-27)19-7-2-1-3-8-19/h1-15,32H,18H2,(H2,33,34,36,37).
What are the key properties of 1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea?
1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea has a molecular weight of 521.97 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea is sourced from PubChem (CID 6417463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).