1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea

C23H30N2O2 — CID 108880168

IUPAC1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)NC(C)c2ccc3c(c2)CCCC3)c1C
InChIInChI=1S/C23H30N2O2/c1-15-9-10-16(2)22(17(15)3)27-14-24-23(26)25-18(4)20-12-11-19-7-5-6-8-21(19)13-20/h9-13,18H,5-8,14H2,1-4H3,(H2,24,25,26)
InChIKeyBNHWEXWUVZNCHU-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.89
Rot. Bonds5

About 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea

1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880168) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880168
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)NC(C)c2ccc3c(c2)CCCC3)c1C
InChIInChI=1S/C23H30N2O2/c1-15-9-10-16(2)22(17(15)3)27-14-24-23(26)25-18(4)20-12-11-19-7-5-6-8-21(19)13-20/h9-13,18H,5-8,14H2,1-4H3,(H2,24,25,26)
InChIKeyBNHWEXWUVZNCHU-UHFFFAOYSA-N
XLogP4.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.89
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

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880163
1-[(2-ethylphenoxy)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108893248
1-(3-hydroxypropyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 110892252
1-[3-(4-methylphenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108881273
1-[(4-methoxyphenyl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108868153
1-[(4-bromophenyl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108899407
1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 49483368
1-[2-(2-chlorophenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108900234
N-methyl-4-[[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoylamino]methyl]benzamide
CID 42891543
1-[2-(3-chlorophenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108901376
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108882363
1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 60592691

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880168) is 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is Cc1ccc(C)c(OCNC(=O)NC(C)c2ccc3c(c2)CCCC3)c1C.
What is the InChIKey of 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is BNHWEXWUVZNCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-15-9-10-16(2)22(17(15)3)27-14-24-23(26)25-18(4)20-12-11-19-7-5-6-8-21(19)13-20/h9-13,18H,5-8,14H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 366.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).