1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium

C15H22ClN3O2Y-2 — CID 59168747

IUPAC1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium
SMILESO=[C-]NCCNC(=O)Nc1cccc(Cl)c1.[CH2-]CCCC.[Y]
InChIInChI=1S/C10H11ClN3O2.C5H11.Y/c11-8-2-1-3-9(6-8)14-10(16)13-5-4-12-7-15;1-3-5-4-2;/h1-3,6H,4-5H2,(H,12,15)(H2,13,14,16);1,3-5H2,2H3;/q2*-1;
InChIKeyGXXMHWGAFAJPJQ-UHFFFAOYSA-N
MW400.72 g/mol
LogP3.13
Rot. Bonds7

About 1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium

1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium (PubChem CID 59168747) has the molecular formula C15H22ClN3O2Y-2 and a molecular weight of 400.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium
PubChem CID59168747
Molecular FormulaC15H22ClN3O2Y-2
Molecular Weight400.72 g/mol
Exact Mass400.05
IUPAC Name1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium
SMILESO=[C-]NCCNC(=O)Nc1cccc(Cl)c1.[CH2-]CCCC.[Y]
InChIInChI=1S/C10H11ClN3O2.C5H11.Y/c11-8-2-1-3-9(6-8)14-10(16)13-5-4-12-7-15;1-3-5-4-2;/h1-3,6H,4-5H2,(H,12,15)(H2,13,14,16);1,3-5H2,2H3;/q2*-1;
InChIKeyGXXMHWGAFAJPJQ-UHFFFAOYSA-N
XLogP3.13
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.72
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethanol;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(oxomethylamino)ethyl]carbamate;1-(3-chlorophenyl)-3-(2-hydroxyethyl)urea;1-(3-chlorophenyl)-3-[2-(oxomethoxy)ethyl]urea;1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;ethane-1,2-diamine;tris(pentane);tris(yttrium)
CID 162227457
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
1-(3-chlorophenyl)-3-[4-(diethylamino)butyl]urea
CID 110446856
1-(3-chlorophenyl)-3-[(4S)-4-[[(3-chlorophenyl)carbamoylamino]methyl]-4-ethyloctyl]urea
CID 27255107
1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea
CID 3884756
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134
1-dodecyl-3-phenylurea
CID 3697946
1-(3-chlorophenyl)-3-(heptanoylamino)urea
CID 5162671
1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea
CID 62668290
3-(pentylcarbamoylamino)benzamide
CID 47033052
1-(2-azidoethyl)-3-(3-chlorophenyl)urea
CID 61342512

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium (CID 59168747) is 1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium is O=[C-]NCCNC(=O)Nc1cccc(Cl)c1.[CH2-]CCCC.[Y].
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium?
The InChIKey is GXXMHWGAFAJPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN3O2.C5H11.Y/c11-8-2-1-3-9(6-8)14-10(16)13-5-4-12-7-15;1-3-5-4-2;/h1-3,6H,4-5H2,(H,12,15)(H2,13,14,16);1,3-5H2,2H3;/q2*-1;.
What are the key properties of 1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium?
1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium has a molecular weight of 400.72 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(oxomethylamino)ethyl]urea;pentane;yttrium is sourced from PubChem (CID 59168747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).