1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea

C24H17Cl2N3O — CID 5215359

IUPAC1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1NCC#CC#Cc1ccccc1
InChIInChI=1S/C24H17Cl2N3O/c25-20-15-14-19(17-21(20)26)28-24(30)29-23-13-7-6-12-22(23)27-16-8-2-5-11-18-9-3-1-4-10-18/h1,3-4,6-7,9-10,12-15,17,27H,16H2,(H2,28,29,30)
InChIKeyBSHJHVUFHMQGFT-UHFFFAOYSA-N
MW434.33 g/mol
LogP6.10
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea

1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea (PubChem CID 5215359) has the molecular formula C24H17Cl2N3O and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea
PubChem CID5215359
Molecular FormulaC24H17Cl2N3O
Molecular Weight434.33 g/mol
Exact Mass433.07
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1NCC#CC#Cc1ccccc1
InChIInChI=1S/C24H17Cl2N3O/c25-20-15-14-19(17-21(20)26)28-24(30)29-23-13-7-6-12-22(23)27-16-8-2-5-11-18-9-3-1-4-10-18/h1,3-4,6-7,9-10,12-15,17,27H,16H2,(H2,28,29,30)
InChIKeyBSHJHVUFHMQGFT-UHFFFAOYSA-N
XLogP6.10
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 769282
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-(3,4-dichlorophenyl)urea
CID 90553274
2-[2-[(3,4-dichlorophenyl)carbamoylamino]phenyl]sulfanylacetamide
CID 7997047
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
CID 17058462
1-(2-butoxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 19187559
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea
CID 171980838
1-(2-chloroanilino)-3-(3,4-dichlorophenyl)urea
CID 27165302
1-(3,4-dichlorophenyl)-3-(7-hydroxynaphthalen-1-yl)urea
CID 54581582
1-(3,4-dichlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352609
1-(3,4-dichlorophenyl)-3-[5-(diethylsulfamoyl)-2-(ethylamino)phenyl]urea
CID 4839383
4-[(2-bromophenyl)carbamoylamino]-2-chlorobenzoic acid
CID 61398747

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea (CID 5215359) is 1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1NCC#CC#Cc1ccccc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea?
The InChIKey is BSHJHVUFHMQGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O/c25-20-15-14-19(17-21(20)26)28-24(30)29-23-13-7-6-12-22(23)27-16-8-2-5-11-18-9-3-1-4-10-18/h1,3-4,6-7,9-10,12-15,17,27H,16H2,(H2,28,29,30).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea?
1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea has a molecular weight of 434.33 g/mol, XLogP of 6.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-(5-phenylpenta-2,4-diynylamino)phenyl]urea is sourced from PubChem (CID 5215359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).