3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea

C72H88N16O2 — CID 23356766

IUPAC3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea
SMILESCCCCCCNC(=O)N(c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1)C1CCCCC1.CCCc1nc2c(C)cc(N(CC)C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H48N8O.C34H40N8O/c1-4-6-7-13-23-39-38(47)46(30-15-9-8-10-16-30)31-24-27(3)36-34(25-31)45(35(40-36)14-5-2)26-28-19-21-29(22-20-28)32-17-11-12-18-33(32)37-41-43-44-42-37;1-4-11-31-36-32-23(3)20-27(41(5-2)34(43)35-26-12-7-6-8-13-26)21-30(32)42(31)22-24-16-18-25(19-17-24)28-14-9-10-15-29(28)33-37-39-40-38-33/h11-12,17-22,24-25,30H,4-10,13-16,23,26H2,1-3H3,(H,39,47)(H,41,42,43,44);9-10,14-21,26H,4-8,11-13,22H2,1-3H3,(H,35,43)(H,37,38,39,40)
InChIKeyUNAOKHYPSYEELE-UHFFFAOYSA-N
MW1209.61 g/mol
LogP15.68
Rot. Bonds22

About 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea

3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea (PubChem CID 23356766) has the molecular formula C72H88N16O2 and a molecular weight of 1209.61 g/mol. Its IUPAC name is 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea.

Molecular Properties

Compound Name3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea
PubChem CID23356766
Molecular FormulaC72H88N16O2
Molecular Weight1209.61 g/mol
Exact Mass1208.73
IUPAC Name3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea
SMILESCCCCCCNC(=O)N(c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1)C1CCCCC1.CCCc1nc2c(C)cc(N(CC)C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H48N8O.C34H40N8O/c1-4-6-7-13-23-39-38(47)46(30-15-9-8-10-16-30)31-24-27(3)36-34(25-31)45(35(40-36)14-5-2)26-28-19-21-29(22-20-28)32-17-11-12-18-33(32)37-41-43-44-42-37;1-4-11-31-36-32-23(3)20-27(41(5-2)34(43)35-26-12-7-6-8-13-26)21-30(32)42(31)22-24-16-18-25(19-17-24)28-14-9-10-15-29(28)33-37-39-40-38-33/h11-12,17-22,24-25,30H,4-10,13-16,23,26H2,1-3H3,(H,39,47)(H,41,42,43,44);9-10,14-21,26H,4-8,11-13,22H2,1-3H3,(H,35,43)(H,37,38,39,40)
InChIKeyUNAOKHYPSYEELE-UHFFFAOYSA-N
XLogP15.68
TPSA209.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.61
LogP ≤ 515.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea?
The IUPAC name of 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea (CID 23356766) is 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea.
What is the SMILES notation for 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea?
The canonical SMILES for 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea is CCCCCCNC(=O)N(c1cc(C)c2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1)C1CCCCC1.CCCc1nc2c(C)cc(N(CC)C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea?
The InChIKey is UNAOKHYPSYEELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N8O.C34H40N8O/c1-4-6-7-13-23-39-38(47)46(30-15-9-8-10-16-30)31-24-27(3)36-34(25-31)45(35(40-36)14-5-2)26-28-19-21-29(22-20-28)32-17-11-12-18-33(32)37-41-43-44-42-37;1-4-11-31-36-32-23(3)20-27(41(5-2)34(43)35-26-12-7-6-8-13-26)21-30(32)42(31)22-24-16-18-25(19-17-24)28-14-9-10-15-29(28)33-37-39-40-38-33/h11-12,17-22,24-25,30H,4-10,13-16,23,26H2,1-3H3,(H,39,47)(H,41,42,43,44);9-10,14-21,26H,4-8,11-13,22H2,1-3H3,(H,35,43)(H,37,38,39,40).
What are the key properties of 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea?
3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea has a molecular weight of 1209.61 g/mol, XLogP of 15.68, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-ethyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea;1-cyclohexyl-3-hexyl-1-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]urea is sourced from PubChem (CID 23356766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).