1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea

C17H28N2O2 — CID 108887104

IUPAC1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)NCCOc1ccccc1
InChIInChI=1S/C17H28N2O2/c1-14(2)12-19(13-15(3)4)17(20)18-10-11-21-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,18,20)
InChIKeyKVMNDJQMFQMBAE-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.39
Rot. Bonds8

About 1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea

1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea (PubChem CID 108887104) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea.

Molecular Properties

Compound Name1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea
PubChem CID108887104
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)NCCOc1ccccc1
InChIInChI=1S/C17H28N2O2/c1-14(2)12-19(13-15(3)4)17(20)18-10-11-21-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,18,20)
InChIKeyKVMNDJQMFQMBAE-UHFFFAOYSA-N
XLogP3.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.39
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

1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea
CID 108883218
1-benzyl-1-ethyl-3-(2-phenoxyethyl)urea
CID 108887045
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809
2-bromo-N-(2-phenoxyethyl)propanamide
CID 82108617
N-[2-[acetyl(2-methylpropyl)amino]ethyl]-3-phenoxypropanamide
CID 113052545
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582
2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
CID 62380426
4-hydroxy-N-(2-phenoxyethyl)pentanamide
CID 79191898
2-[2-methylpropyl(4-phenoxybutanoyl)amino]acetic acid
CID 62033173
3-(3-methoxypropyl)-1,1-bis(2-methylpropyl)urea
CID 60546714
N-(3-methylbutyl)-2-phenoxyacetamide
CID 2905656
methyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
CID 142063187

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea?
The IUPAC name of 1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea (CID 108887104) is 1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea.
What is the SMILES notation for 1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea?
The canonical SMILES for 1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea is CC(C)CN(CC(C)C)C(=O)NCCOc1ccccc1.
What is the InChIKey of 1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea?
The InChIKey is KVMNDJQMFQMBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-14(2)12-19(13-15(3)4)17(20)18-10-11-21-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,18,20).
What are the key properties of 1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea?
1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea has a molecular weight of 292.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea is sourced from PubChem (CID 108887104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).