1-benzyl-1-(2-methoxyethyl)-3-pentylurea

C16H26N2O2 — CID 86913997

IUPAC1-benzyl-1-(2-methoxyethyl)-3-pentylurea
SMILESCCCCCNC(=O)N(CCOC)Cc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-3-4-8-11-17-16(19)18(12-13-20-2)14-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,17,19)
InChIKeyPAAJKXNJQNLHFU-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.03
Rot. Bonds9

About 1-benzyl-1-(2-methoxyethyl)-3-pentylurea

1-benzyl-1-(2-methoxyethyl)-3-pentylurea (PubChem CID 86913997) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-benzyl-1-(2-methoxyethyl)-3-pentylurea.

Molecular Properties

Compound Name1-benzyl-1-(2-methoxyethyl)-3-pentylurea
PubChem CID86913997
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-benzyl-1-(2-methoxyethyl)-3-pentylurea
SMILESCCCCCNC(=O)N(CCOC)Cc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-3-4-8-11-17-16(19)18(12-13-20-2)14-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,17,19)
InChIKeyPAAJKXNJQNLHFU-UHFFFAOYSA-N
XLogP3.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[2-(2-fluorophenyl)ethyl]-1-(2-methoxyethyl)urea
CID 86931400
N-benzyl-2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4687290
2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
CID 127020353
3-benzyl-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 52906852
2-[[benzyl(pentyl)carbamoyl]amino]acetic acid
CID 70441420
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4016147
[4-[[butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3356600
3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]urea
CID 119064153
N-benzyl-N-(2-methoxyethyl)-2-(2-methoxyethylamino)acetamide
CID 78914153
6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
N-benzyl-4-hydroxy-N-(2-methoxyethyl)butanamide
CID 79205106

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-methoxyethyl)-3-pentylurea?
The IUPAC name of 1-benzyl-1-(2-methoxyethyl)-3-pentylurea (CID 86913997) is 1-benzyl-1-(2-methoxyethyl)-3-pentylurea.
What is the SMILES notation for 1-benzyl-1-(2-methoxyethyl)-3-pentylurea?
The canonical SMILES for 1-benzyl-1-(2-methoxyethyl)-3-pentylurea is CCCCCNC(=O)N(CCOC)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1-(2-methoxyethyl)-3-pentylurea?
The InChIKey is PAAJKXNJQNLHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-4-8-11-17-16(19)18(12-13-20-2)14-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,17,19).
What are the key properties of 1-benzyl-1-(2-methoxyethyl)-3-pentylurea?
1-benzyl-1-(2-methoxyethyl)-3-pentylurea has a molecular weight of 278.40 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-methoxyethyl)-3-pentylurea is sourced from PubChem (CID 86913997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).