1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea

C21H35N3O2 — CID 11726118

IUPAC1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea
SMILESCCN(CCOCCNC(=O)NCc1ccccc1)CC1CCCCC1
InChIInChI=1S/C21H35N3O2/c1-2-24(18-20-11-7-4-8-12-20)14-16-26-15-13-22-21(25)23-17-19-9-5-3-6-10-19/h3,5-6,9-10,20H,2,4,7-8,11-18H2,1H3,(H2,22,23,25)
InChIKeyHRQGWHKVUGNVNC-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.40
Rot. Bonds11

About 1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea

1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea (PubChem CID 11726118) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea
PubChem CID11726118
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea
SMILESCCN(CCOCCNC(=O)NCc1ccccc1)CC1CCCCC1
InChIInChI=1S/C21H35N3O2/c1-2-24(18-20-11-7-4-8-12-20)14-16-26-15-13-22-21(25)23-17-19-9-5-3-6-10-19/h3,5-6,9-10,20H,2,4,7-8,11-18H2,1H3,(H2,22,23,25)
InChIKeyHRQGWHKVUGNVNC-UHFFFAOYSA-N
XLogP3.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea?
The IUPAC name of 1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea (CID 11726118) is 1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea is CCN(CCOCCNC(=O)NCc1ccccc1)CC1CCCCC1.
What is the InChIKey of 1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea?
The InChIKey is HRQGWHKVUGNVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-2-24(18-20-11-7-4-8-12-20)14-16-26-15-13-22-21(25)23-17-19-9-5-3-6-10-19/h3,5-6,9-10,20H,2,4,7-8,11-18H2,1H3,(H2,22,23,25).
What are the key properties of 1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea?
1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea has a molecular weight of 361.53 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[2-[cyclohexylmethyl(ethyl)amino]ethoxy]ethyl]urea is sourced from PubChem (CID 11726118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).