5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one

C31H55N3O — CID 52913034

IUPAC5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C31H55N3O/c1-3-5-7-9-11-13-15-17-19-21-25-34(26-22-20-18-16-14-12-10-8-6-4-2)28-23-24-29-30(27-28)33-31(35)32-29/h23-24,27H,3-22,25-26H2,1-2H3,(H2,32,33,35)
InChIKeyJIGLKOGHKUBNAC-UHFFFAOYSA-N
MW485.80 g/mol
LogP9.50
Rot. Bonds23

About 5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one

5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one (PubChem CID 52913034) has the molecular formula C31H55N3O and a molecular weight of 485.80 g/mol. Its IUPAC name is 5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one
PubChem CID52913034
Molecular FormulaC31H55N3O
Molecular Weight485.80 g/mol
Exact Mass485.43
IUPAC Name5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C31H55N3O/c1-3-5-7-9-11-13-15-17-19-21-25-34(26-22-20-18-16-14-12-10-8-6-4-2)28-23-24-29-30(27-28)33-31(35)32-29/h23-24,27H,3-22,25-26H2,1-2H3,(H2,32,33,35)
InChIKeyJIGLKOGHKUBNAC-UHFFFAOYSA-N
XLogP9.50
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.80
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-(dioctylamino)-3H-2-benzofuran-1-one
CID 56614723
5-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydrobenzimidazol-2-one
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CID 20558578
N'-(4-fluorophenyl)-N'-hexylpropane-1,3-diamine
CID 43136281
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-[nonyl(pentyl)amino]phenol
CID 174874757
N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide
CID 57256742
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
CID 173423264

Frequently Asked Questions

What is the IUPAC name of 5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one (CID 52913034) is 5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is JIGLKOGHKUBNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O/c1-3-5-7-9-11-13-15-17-19-21-25-34(26-22-20-18-16-14-12-10-8-6-4-2)28-23-24-29-30(27-28)33-31(35)32-29/h23-24,27H,3-22,25-26H2,1-2H3,(H2,32,33,35).
What are the key properties of 5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one?
5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 485.80 g/mol, XLogP of 9.50, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 52913034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).