1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea

C17H16Cl4N4O2 — CID 4159166

IUPAC1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
SMILESO=C(NCCCNC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl4N4O2/c18-12-4-2-10(8-14(12)20)24-16(26)22-6-1-7-23-17(27)25-11-3-5-13(19)15(21)9-11/h2-5,8-9H,1,6-7H2,(H2,22,24,26)(H2,23,25,27)
InChIKeyFCNHHOGHOMOTCD-UHFFFAOYSA-N
MW450.15 g/mol
LogP5.63
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea

1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea (PubChem CID 4159166) has the molecular formula C17H16Cl4N4O2 and a molecular weight of 450.15 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
PubChem CID4159166
Molecular FormulaC17H16Cl4N4O2
Molecular Weight450.15 g/mol
Exact Mass448.00
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
SMILESO=C(NCCCNC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl4N4O2/c18-12-4-2-10(8-14(12)20)24-16(26)22-6-1-7-23-17(27)25-11-3-5-13(19)15(21)9-11/h2-5,8-9H,1,6-7H2,(H2,22,24,26)(H2,23,25,27)
InChIKeyFCNHHOGHOMOTCD-UHFFFAOYSA-N
XLogP5.63
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.15
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
CID 103757513
1-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dichlorophenyl)urea
CID 17466807
1-(3,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 3334285
4-[(3,4-dichlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835081
1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529659
1-[(3E)-3-amino-3-hydroxyiminopropyl]-3-(3,4-dichlorophenyl)urea
CID 55102675
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
CID 2172172
1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
CID 61127485

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea (CID 4159166) is 1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea is O=C(NCCCNC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea?
The InChIKey is FCNHHOGHOMOTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl4N4O2/c18-12-4-2-10(8-14(12)20)24-16(26)22-6-1-7-23-17(27)25-11-3-5-13(19)15(21)9-11/h2-5,8-9H,1,6-7H2,(H2,22,24,26)(H2,23,25,27).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea?
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea has a molecular weight of 450.15 g/mol, XLogP of 5.63, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea is sourced from PubChem (CID 4159166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).