1-pentoxy-3-phenylurea

C12H18N2O2 — CID 5118367

IUPAC1-pentoxy-3-phenylurea
SMILESCCCCCONC(=O)Nc1ccccc1
InChIInChI=1S/C12H18N2O2/c1-2-3-7-10-16-14-12(15)13-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H2,13,14,15)
InChIKeyCQAHLWLGADUHIL-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.93
Rot. Bonds6

About 1-pentoxy-3-phenylurea

1-pentoxy-3-phenylurea (PubChem CID 5118367) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-pentoxy-3-phenylurea.

Molecular Properties

Compound Name1-pentoxy-3-phenylurea
PubChem CID5118367
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-pentoxy-3-phenylurea
SMILESCCCCCONC(=O)Nc1ccccc1
InChIInChI=1S/C12H18N2O2/c1-2-3-7-10-16-14-12(15)13-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H2,13,14,15)
InChIKeyCQAHLWLGADUHIL-UHFFFAOYSA-N
XLogP2.93
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-phenylurea
CID 4061845
1-(4-bromophenyl)-3-pentoxyurea
CID 5119118
1-(4-bromophenyl)-3-nonoxyurea
CID 5119350
1-(4-bromophenyl)-3-octoxyurea
CID 4184989
1-butoxy-3-(4-methylphenyl)urea
CID 5118852
1-(2-methylphenyl)-3-octoxyurea
CID 18807522
dodecyl N-phenylcarbamate
CID 521818
butyl N-(phenylcarbamoyl)carbamate
CID 67363969
1-dodecyl-3-phenylurea
CID 3697946
N-octoxyaniline
CID 53446638
1-(octanoylamino)-3-phenylurea
CID 5130887
1-(2-butoxyphenyl)-3-phenylurea
CID 17087022

Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-3-phenylurea?
The IUPAC name of 1-pentoxy-3-phenylurea (CID 5118367) is 1-pentoxy-3-phenylurea.
What is the SMILES notation for 1-pentoxy-3-phenylurea?
The canonical SMILES for 1-pentoxy-3-phenylurea is CCCCCONC(=O)Nc1ccccc1.
What is the InChIKey of 1-pentoxy-3-phenylurea?
The InChIKey is CQAHLWLGADUHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-2-3-7-10-16-14-12(15)13-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H2,13,14,15).
What are the key properties of 1-pentoxy-3-phenylurea?
1-pentoxy-3-phenylurea has a molecular weight of 222.29 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-3-phenylurea is sourced from PubChem (CID 5118367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).