[1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea

C20H41N3O2 — CID 154934116

IUPAC[1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea
SMILESNC(=O)NCC1(CC(N)O)CCCCCCCCCCCCCCC1
InChIInChI=1S/C20H41N3O2/c21-18(24)16-20(17-23-19(22)25)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20/h18,24H,1-17,21H2,(H3,22,23,25)
InChIKeyROTFAMURKKHUEO-UHFFFAOYSA-N
MW355.57 g/mol
LogP4.17
Rot. Bonds4

About [1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea

[1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea (PubChem CID 154934116) has the molecular formula C20H41N3O2 and a molecular weight of 355.57 g/mol. Its IUPAC name is [1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea.

Molecular Properties

Compound Name[1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea
PubChem CID154934116
Molecular FormulaC20H41N3O2
Molecular Weight355.57 g/mol
Exact Mass355.32
IUPAC Name[1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea
SMILESNC(=O)NCC1(CC(N)O)CCCCCCCCCCCCCCC1
InChIInChI=1S/C20H41N3O2/c21-18(24)16-20(17-23-19(22)25)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20/h18,24H,1-17,21H2,(H3,22,23,25)
InChIKeyROTFAMURKKHUEO-UHFFFAOYSA-N
XLogP4.17
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.57
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea?
The IUPAC name of [1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea (CID 154934116) is [1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea.
What is the SMILES notation for [1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea?
The canonical SMILES for [1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea is NC(=O)NCC1(CC(N)O)CCCCCCCCCCCCCCC1.
What is the InChIKey of [1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea?
The InChIKey is ROTFAMURKKHUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3O2/c21-18(24)16-20(17-23-19(22)25)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20/h18,24H,1-17,21H2,(H3,22,23,25).
What are the key properties of [1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea?
[1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea has a molecular weight of 355.57 g/mol, XLogP of 4.17, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-hydroxyethyl)cyclohexadecyl]methylurea is sourced from PubChem (CID 154934116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).