1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea

C27H30Cl2N4O — CID 147294438

IUPAC1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea
SMILESCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(/C=N/C)c2)cc1
InChIInChI=1S/C27H30Cl2N4O/c1-3-31-12-11-23(18-32-27(34)33-26-15-24(28)14-25(29)16-26)21-9-7-20(8-10-21)22-6-4-5-19(13-22)17-30-2/h4-10,13-17,23,31H,3,11-12,18H2,1-2H3,(H2,32,33,34)/b30-17+
InChIKeyCUVHFICHZXVNPA-OCSSWDANSA-N
MW497.47 g/mol
LogP6.61
Rot. Bonds10

About 1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea

1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea (PubChem CID 147294438) has the molecular formula C27H30Cl2N4O and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea
PubChem CID147294438
Molecular FormulaC27H30Cl2N4O
Molecular Weight497.47 g/mol
Exact Mass496.18
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea
SMILESCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(/C=N/C)c2)cc1
InChIInChI=1S/C27H30Cl2N4O/c1-3-31-12-11-23(18-32-27(34)33-26-15-24(28)14-25(29)16-26)21-9-7-20(8-10-21)22-6-4-5-19(13-22)17-30-2/h4-10,13-17,23,31H,3,11-12,18H2,1-2H3,(H2,32,33,34)/b30-17+
InChIKeyCUVHFICHZXVNPA-OCSSWDANSA-N
XLogP6.61
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567294
1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567347
1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea
CID 23567498
1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567252
1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea
CID 23567488
1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea
CID 23567484
1-(2-aminobutyl)-3-(3,5-dichlorophenyl)urea
CID 107654102
1-(3,5-dichlorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103709984
N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]acetamide
CID 23567582
2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107368668
3-[(3,5-dichlorophenyl)carbamoylamino]propanoic acid
CID 28511134
1-[2-(3-chlorophenyl)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 17380995

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea (CID 147294438) is 1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea is CCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(/C=N/C)c2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea?
The InChIKey is CUVHFICHZXVNPA-OCSSWDANSA-N. The full InChI is InChI=1S/C27H30Cl2N4O/c1-3-31-12-11-23(18-32-27(34)33-26-15-24(28)14-25(29)16-26)21-9-7-20(8-10-21)22-6-4-5-19(13-22)17-30-2/h4-10,13-17,23,31H,3,11-12,18H2,1-2H3,(H2,32,33,34)/b30-17+.
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea?
1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea has a molecular weight of 497.47 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea is sourced from PubChem (CID 147294438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).