[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid

C20H25N3O3 — CID 69144351

IUPAC[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
SMILESCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)O)cc2)cc1
InChIInChI=1S/C20H25N3O3/c1-2-3-4-13-21-19(24)22-17-9-5-15(6-10-17)14-16-7-11-18(12-8-16)23-20(25)26/h5-12,23H,2-4,13-14H2,1H3,(H,25,26)(H2,21,22,24)
InChIKeyWYLIBTQVQKQIMS-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.68
Rot. Bonds8

About [4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid

[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid (PubChem CID 69144351) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
PubChem CID69144351
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
SMILESCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)O)cc2)cc1
InChIInChI=1S/C20H25N3O3/c1-2-3-4-13-21-19(24)22-17-9-5-15(6-10-17)14-16-7-11-18(12-8-16)23-20(25)26/h5-12,23H,2-4,13-14H2,1H3,(H,25,26)(H2,21,22,24)
InChIKeyWYLIBTQVQKQIMS-UHFFFAOYSA-N
XLogP4.68
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.68
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-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
1-dodecyl-3-phenylurea
CID 3697946
1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954855
1-[2-[methyl(octyl)amino]ethyl]-3-[4-[[4-[2-[methyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954194
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
1-(4-methylsulfanylphenyl)-3-pentylurea
CID 21064485
1-(4-heptylphenyl)-3-propylurea
CID 142021842

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid?
The IUPAC name of [4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid (CID 69144351) is [4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid?
The canonical SMILES for [4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid is CCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)O)cc2)cc1.
What is the InChIKey of [4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid?
The InChIKey is WYLIBTQVQKQIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-3-4-13-21-19(24)22-17-9-5-15(6-10-17)14-16-7-11-18(12-8-16)23-20(25)26/h5-12,23H,2-4,13-14H2,1H3,(H,25,26)(H2,21,22,24).
What are the key properties of [4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid?
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid has a molecular weight of 355.44 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 69144351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).