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

C18H18Cl4N4O2 — CID 15270622

IUPAC1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
SMILESO=C(NCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl4N4O2/c19-13-5-3-11(9-15(13)21)25-17(27)23-7-1-2-8-24-18(28)26-12-4-6-14(20)16(22)10-12/h3-6,9-10H,1-2,7-8H2,(H2,23,25,27)(H2,24,26,28)
InChIKeyNHMMKSXQPVTRRJ-UHFFFAOYSA-N
MW464.18 g/mol
LogP6.02
Rot. Bonds7

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

1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea (PubChem CID 15270622) has the molecular formula C18H18Cl4N4O2 and a molecular weight of 464.18 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
PubChem CID15270622
Molecular FormulaC18H18Cl4N4O2
Molecular Weight464.18 g/mol
Exact Mass462.02
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
SMILESO=C(NCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl4N4O2/c19-13-5-3-11(9-15(13)21)25-17(27)23-7-1-2-8-24-18(28)26-12-4-6-14(20)16(22)10-12/h3-6,9-10H,1-2,7-8H2,(H2,23,25,27)(H2,24,26,28)
InChIKeyNHMMKSXQPVTRRJ-UHFFFAOYSA-N
XLogP6.02
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.18
LogP ≤ 56.02
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-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
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
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
CID 2172172

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea (CID 15270622) is 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea is O=C(NCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea?
The InChIKey is NHMMKSXQPVTRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl4N4O2/c19-13-5-3-11(9-15(13)21)25-17(27)23-7-1-2-8-24-18(28)26-12-4-6-14(20)16(22)10-12/h3-6,9-10H,1-2,7-8H2,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea?
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea has a molecular weight of 464.18 g/mol, XLogP of 6.02, 7 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-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea is sourced from PubChem (CID 15270622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).