1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea

C25H32N6O — CID 10717610

IUPAC1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cccc(-c3nn[nH]n3)c2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C25H32N6O/c1-17-13-18(2)23(19(3)14-17)26-25(32)31(22-11-6-4-5-7-12-22)16-20-9-8-10-21(15-20)24-27-29-30-28-24/h8-10,13-15,22H,4-7,11-12,16H2,1-3H3,(H,26,32)(H,27,28,29,30)
InChIKeyNLMAYZNEYXRZJP-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.55
Rot. Bonds5

About 1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea

1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 10717610) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID10717610
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2cccc(-c3nn[nH]n3)c2)C2CCCCCC2)c(C)c1
InChIInChI=1S/C25H32N6O/c1-17-13-18(2)23(19(3)14-17)26-25(32)31(22-11-6-4-5-7-12-22)16-20-9-8-10-21(15-20)24-27-29-30-28-24/h8-10,13-15,22H,4-7,11-12,16H2,1-3H3,(H,26,32)(H,27,28,29,30)
InChIKeyNLMAYZNEYXRZJP-UHFFFAOYSA-N
XLogP5.55
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea (CID 10717610) is 1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3nn[nH]n3)c2)C2CCCCCC2)c(C)c1.
What is the InChIKey of 1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is NLMAYZNEYXRZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-17-13-18(2)23(19(3)14-17)26-25(32)31(22-11-6-4-5-7-12-22)16-20-9-8-10-21(15-20)24-27-29-30-28-24/h8-10,13-15,22H,4-7,11-12,16H2,1-3H3,(H,26,32)(H,27,28,29,30).
What are the key properties of 1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea?
1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 432.57 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 10717610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).