1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea

C32H54N6O — CID 18957139

IUPAC1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea
SMILESCCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)n1
InChIInChI=1S/C32H54N6O/c1-6-7-8-9-10-11-12-13-14-18-24-37-35-31(34-36-37)38(27-20-16-15-17-21-27)32(39)33-30-28(25(2)3)22-19-23-29(30)26(4)5/h19,22-23,25-27H,6-18,20-21,24H2,1-5H3,(H,33,39)
InChIKeyBXKJJEHNPZBTMN-UHFFFAOYSA-N
MW538.83 g/mol
LogP9.21
Rot. Bonds16

About 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea

1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea (PubChem CID 18957139) has the molecular formula C32H54N6O and a molecular weight of 538.83 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea
PubChem CID18957139
Molecular FormulaC32H54N6O
Molecular Weight538.83 g/mol
Exact Mass538.44
IUPAC Name1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea
SMILESCCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)n1
InChIInChI=1S/C32H54N6O/c1-6-7-8-9-10-11-12-13-14-18-24-37-35-31(34-36-37)38(27-20-16-15-17-21-27)32(39)33-30-28(25(2)3)22-19-23-29(30)26(4)5/h19,22-23,25-27H,6-18,20-21,24H2,1-5H3,(H,33,39)
InChIKeyBXKJJEHNPZBTMN-UHFFFAOYSA-N
XLogP9.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.83
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-Diisopropyl-phenyl)-3-(1-dodecyl-1H-[1,2,4]triazol-3-yl)-urea
CID 10647438
1-(1-Decyl-1H-tetrazol-5-yl)-3-(2,6-diisopropyl-phenyl)-urea
CID 10693847
1-(2,6-Diisopropyl-phenyl)-3-(1-dodecyl-1H-tetrazol-5-yl)-urea
CID 10766242
1-(2,6-Diisopropyl-phenyl)-3-(2-dodecyl-2H-[1,2,4]triazol-3-yl)-urea
CID 10527767
1-(2-Benzyl-2,3-dihydro-1H-tetrazol-5-yl)-3-(2,6-diisopropyl-phenyl)-urea
CID 44358202
1-(2,6-Diisopropyl-phenyl)-3-(4-dodecyl-4H-[1,2,4]triazol-3-yl)-urea
CID 10647439
3-(2,6-Diisopropyl-phenyl)-1-(2-dodecyl-2H-tetrazol-5-yl)-1-phenyl-urea
CID 9807094
1-(2,6-Diisopropyl-phenyl)-3-(1H-tetrazol-5-yl)-urea
CID 10708495
1,2,4-N(Me2)NC(NAr)N(Ar)C(O)
CID 139097649
1-[2,6-Di(propan-2-yl)phenyl]-3-(1-undecyl-1,2,4-triazol-3-yl)urea
CID 9803356
1-[2,6-Di(propan-2-yl)phenyl]-3-(2-tetradecyltetrazol-5-yl)urea
CID 9935054
1-(2-Benzyltetrazol-5-yl)-3-(2,6-dimethylphenyl)urea
CID 9949059

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea?
The IUPAC name of 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea (CID 18957139) is 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea.
What is the SMILES notation for 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea?
The canonical SMILES for 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea is CCCCCCCCCCCCn1nnc(N(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)n1.
What is the InChIKey of 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea?
The InChIKey is BXKJJEHNPZBTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N6O/c1-6-7-8-9-10-11-12-13-14-18-24-37-35-31(34-36-37)38(27-20-16-15-17-21-27)32(39)33-30-28(25(2)3)22-19-23-29(30)26(4)5/h19,22-23,25-27H,6-18,20-21,24H2,1-5H3,(H,33,39).
What are the key properties of 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea?
1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea has a molecular weight of 538.83 g/mol, XLogP of 9.21, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2,6-di(propan-2-yl)phenyl]-1-(2-dodecyltetrazol-5-yl)urea is sourced from PubChem (CID 18957139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).