1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea

C18H26N6O2 — CID 51946446

IUPAC1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCc1nnnn1-c1cccc(NC(=O)NCCO[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C18H26N6O2/c1-13-6-3-4-9-17(13)26-11-10-19-18(25)20-15-7-5-8-16(12-15)24-14(2)21-22-23-24/h5,7-8,12-13,17H,3-4,6,9-11H2,1-2H3,(H2,19,20,25)/t13-,17-/m0/s1
InChIKeyMXHZUORXZLSEHG-GUYCJALGSA-N
MW358.45 g/mol
LogP2.69
Rot. Bonds6

About 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea

1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea (PubChem CID 51946446) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
PubChem CID51946446
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCc1nnnn1-c1cccc(NC(=O)NCCO[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C18H26N6O2/c1-13-6-3-4-9-17(13)26-11-10-19-18(25)20-15-7-5-8-16(12-15)24-14(2)21-22-23-24/h5,7-8,12-13,17H,3-4,6,9-11H2,1-2H3,(H2,19,20,25)/t13-,17-/m0/s1
InChIKeyMXHZUORXZLSEHG-GUYCJALGSA-N
XLogP2.69
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylcyclohexyl)oxyethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 51116378
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
1-[3-(5-methyltetrazol-1-yl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
CID 72875346
N-[3-[2-(2-methylcyclohexyl)oxyethylcarbamoylamino]phenyl]furan-2-carboxamide
CID 47034767
3-(cyclopropylamino)-N-[3-(5-methyltetrazol-1-yl)phenyl]propanamide
CID 60866406
1-[2-(2,3-difluorophenyl)ethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 75463706
N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide
CID 52519000
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea
CID 47034684
1-cyclopentyl-N-[3-(5-methyltetrazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 131937197
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea
CID 94080026
(2R)-2-amino-4-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]pentanamide
CID 104902927
4-[[3-(5-methyltetrazol-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672862

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea (CID 51946446) is 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea is Cc1nnnn1-c1cccc(NC(=O)NCCO[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
The InChIKey is MXHZUORXZLSEHG-GUYCJALGSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-13-6-3-4-9-17(13)26-11-10-19-18(25)20-15-7-5-8-16(12-15)24-14(2)21-22-23-24/h5,7-8,12-13,17H,3-4,6,9-11H2,1-2H3,(H2,19,20,25)/t13-,17-/m0/s1.
What are the key properties of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea?
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea has a molecular weight of 358.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 51946446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).