[2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate

C18H27N3O3 — CID 172737757

IUPAC[2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate
SMILESCc1ccc2[nH]c(=O)n(C(C)(C)CCCC(C)(C)OC(N)=O)c2c1
InChIInChI=1S/C18H27N3O3/c1-12-7-8-13-14(11-12)21(16(23)20-13)17(2,3)9-6-10-18(4,5)24-15(19)22/h7-8,11H,6,9-10H2,1-5H3,(H2,19,22)(H,20,23)
InChIKeyIREJSDLROHNTAQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.42
Rot. Bonds6

About [2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate

[2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate (PubChem CID 172737757) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate.

Molecular Properties

Compound Name[2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate
PubChem CID172737757
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate
SMILESCc1ccc2[nH]c(=O)n(C(C)(C)CCCC(C)(C)OC(N)=O)c2c1
InChIInChI=1S/C18H27N3O3/c1-12-7-8-13-14(11-12)21(16(23)20-13)17(2,3)9-6-10-18(4,5)24-15(19)22/h7-8,11H,6,9-10H2,1-5H3,(H2,19,22)(H,20,23)
InChIKeyIREJSDLROHNTAQ-UHFFFAOYSA-N
XLogP3.42
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate?
The IUPAC name of [2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate (CID 172737757) is [2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate.
What is the SMILES notation for [2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate?
The canonical SMILES for [2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate is Cc1ccc2[nH]c(=O)n(C(C)(C)CCCC(C)(C)OC(N)=O)c2c1.
What is the InChIKey of [2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate?
The InChIKey is IREJSDLROHNTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-7-8-13-14(11-12)21(16(23)20-13)17(2,3)9-6-10-18(4,5)24-15(19)22/h7-8,11H,6,9-10H2,1-5H3,(H2,19,22)(H,20,23).
What are the key properties of [2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate?
[2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate has a molecular weight of 333.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-6-(6-methyl-2-oxo-3H-benzimidazol-1-yl)heptan-2-yl] carbamate is sourced from PubChem (CID 172737757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).