benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate

C27H36N4O2 — CID 71738249

IUPACbenzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate
SMILESCCCN(CCC)c1cc2nc(C3CCCCC3)[nH]c2cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N4O2/c1-3-15-31(16-4-2)25-18-23-22(28-26(29-23)21-13-9-6-10-14-21)17-24(25)30-27(32)33-19-20-11-7-5-8-12-20/h5,7-8,11-12,17-18,21H,3-4,6,9-10,13-16,19H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyRKUUHZJFDUDHQH-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.99
Rot. Bonds9

About benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate

benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate (PubChem CID 71738249) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate
PubChem CID71738249
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Namebenzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate
SMILESCCCN(CCC)c1cc2nc(C3CCCCC3)[nH]c2cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C27H36N4O2/c1-3-15-31(16-4-2)25-18-23-22(28-26(29-23)21-13-9-6-10-14-21)17-24(25)30-27(32)33-19-20-11-7-5-8-12-20/h5,7-8,11-12,17-18,21H,3-4,6,9-10,13-16,19H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyRKUUHZJFDUDHQH-UHFFFAOYSA-N
XLogP6.99
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate?
The IUPAC name of benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate (CID 71738249) is benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate.
What is the SMILES notation for benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate?
The canonical SMILES for benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate is CCCN(CCC)c1cc2nc(C3CCCCC3)[nH]c2cc1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate?
The InChIKey is RKUUHZJFDUDHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-3-15-31(16-4-2)25-18-23-22(28-26(29-23)21-13-9-6-10-14-21)17-24(25)30-27(32)33-19-20-11-7-5-8-12-20/h5,7-8,11-12,17-18,21H,3-4,6,9-10,13-16,19H2,1-2H3,(H,28,29)(H,30,32).
What are the key properties of benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate?
benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate has a molecular weight of 448.61 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-cyclohexyl-6-(dipropylamino)-3H-benzimidazol-5-yl]carbamate is sourced from PubChem (CID 71738249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).