1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea

C23H30Cl2N4O2 — CID 139954692

IUPAC1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESO=C(NCCCCCl)Nc1cccc(Cc2cccc(NC(=O)NCCCCCl)c2)c1
InChIInChI=1S/C23H30Cl2N4O2/c24-11-1-3-13-26-22(30)28-20-9-5-7-18(16-20)15-19-8-6-10-21(17-19)29-23(31)27-14-4-2-12-25/h5-10,16-17H,1-4,11-15H2,(H2,26,28,30)(H2,27,29,31)
InChIKeyMNOYYHNUMQNKMK-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.56
Rot. Bonds12

About 1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea

1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea (PubChem CID 139954692) has the molecular formula C23H30Cl2N4O2 and a molecular weight of 465.43 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
PubChem CID139954692
Molecular FormulaC23H30Cl2N4O2
Molecular Weight465.43 g/mol
Exact Mass464.17
IUPAC Name1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
SMILESO=C(NCCCCCl)Nc1cccc(Cc2cccc(NC(=O)NCCCCCl)c2)c1
InChIInChI=1S/C23H30Cl2N4O2/c24-11-1-3-13-26-22(30)28-20-9-5-7-18(16-20)15-19-8-6-10-21(17-19)29-23(31)27-14-4-2-12-25/h5-10,16-17H,1-4,11-15H2,(H2,26,28,30)(H2,27,29,31)
InChIKeyMNOYYHNUMQNKMK-UHFFFAOYSA-N
XLogP5.56
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954193
1-(3-hydroxyphenyl)-3-[6-[(3-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 71353515
1-[3-(chloromethyl)phenyl]-3-methylurea
CID 141126220
7-[3-(2-chloroethylcarbamoylamino)phenyl]heptanamide
CID 142971425
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807
1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455
1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954392
1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea
CID 115521151
1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea
CID 57404353
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
CID 65345815

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea?
The IUPAC name of 1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea (CID 139954692) is 1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea is O=C(NCCCCCl)Nc1cccc(Cc2cccc(NC(=O)NCCCCCl)c2)c1.
What is the InChIKey of 1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea?
The InChIKey is MNOYYHNUMQNKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O2/c24-11-1-3-13-26-22(30)28-20-9-5-7-18(16-20)15-19-8-6-10-21(17-19)29-23(31)27-14-4-2-12-25/h5-10,16-17H,1-4,11-15H2,(H2,26,28,30)(H2,27,29,31).
What are the key properties of 1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea?
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea has a molecular weight of 465.43 g/mol, XLogP of 5.56, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139954692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).