1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea

C18H26N2O2 — CID 108893091

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NC(C)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H26N2O2/c1-12-3-7-16(8-4-12)22-11-19-18(21)20-13(2)17-10-14-5-6-15(17)9-14/h3-4,7-8,13-15,17H,5-6,9-11H2,1-2H3,(H2,19,20,21)
InChIKeyZRDVLBPIEPBBPW-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.46
Rot. Bonds5

About 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea (PubChem CID 108893091) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea
PubChem CID108893091
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)NC(C)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H26N2O2/c1-12-3-7-16(8-4-12)22-11-19-18(21)20-13(2)17-10-14-5-6-15(17)9-14/h3-4,7-8,13-15,17H,5-6,9-11H2,1-2H3,(H2,19,20,21)
InChIKeyZRDVLBPIEPBBPW-UHFFFAOYSA-N
XLogP3.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylphenoxy)propanamide
CID 124713228
(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol
CID 100798877
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 3878614
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-4-ethoxybenzamide
CID 51163159
2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide
CID 47033715
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 98613263
N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(4-ethoxyphenyl)oxamide
CID 108514526
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chlorophenoxy)propanamide
CID 108802886
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]propanoic acid
CID 16784459
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[[2-(2-hydroxyethoxy)phenyl]methyl]urea
CID 111459047

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea (CID 108893091) is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)NC(C)C2CC3CCC2C3)cc1.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea?
The InChIKey is ZRDVLBPIEPBBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12-3-7-16(8-4-12)22-11-19-18(21)20-13(2)17-10-14-5-6-15(17)9-14/h3-4,7-8,13-15,17H,5-6,9-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea?
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea has a molecular weight of 302.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea is sourced from PubChem (CID 108893091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).