N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide

C22H33N3O — CID 16992196

IUPACN-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide
SMILESC=CC(=O)NCCCCCc1nc2ccccc2n1CCCCCCC
InChIInChI=1S/C22H33N3O/c1-3-5-6-7-13-18-25-20-15-11-10-14-19(20)24-21(25)16-9-8-12-17-23-22(26)4-2/h4,10-11,14-15H,2-3,5-9,12-13,16-18H2,1H3,(H,23,26)
InChIKeyFLMIDOVGXMSPAV-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.02
Rot. Bonds13

About N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide

N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide (PubChem CID 16992196) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide
PubChem CID16992196
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC NameN-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide
SMILESC=CC(=O)NCCCCCc1nc2ccccc2n1CCCCCCC
InChIInChI=1S/C22H33N3O/c1-3-5-6-7-13-18-25-20-15-11-10-14-19(20)24-21(25)16-9-8-12-17-23-22(26)4-2/h4,10-11,14-15H,2-3,5-9,12-13,16-18H2,1H3,(H,23,26)
InChIKeyFLMIDOVGXMSPAV-UHFFFAOYSA-N
XLogP5.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1-decylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986712
N-[3-(1-heptylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986709
N-[2-(1-undecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980216
N-[2-(1-dodecylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980217
N-[2-(1-butylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 16980207
N-[5-[1-(3-phenylpropyl)benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992231
N-[(1-dodecylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 16972208
N-[5-(1-decylbenzimidazol-2-yl)pentyl]-2-methylprop-2-enamide
CID 16992361
2-methyl-N-[5-(1-undecylbenzimidazol-2-yl)pentyl]prop-2-enamide
CID 16992362
N-[5-(1-pentylbenzimidazol-2-yl)pentyl]propanamide
CID 16987982
N-[3-(1-ethylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986696
N-[5-(1-hexadecylbenzimidazol-2-yl)pentyl]-2-methylpropanamide
CID 16988638

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide?
The IUPAC name of N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide (CID 16992196) is N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide.
What is the SMILES notation for N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide?
The canonical SMILES for N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide is C=CC(=O)NCCCCCc1nc2ccccc2n1CCCCCCC.
What is the InChIKey of N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide?
The InChIKey is FLMIDOVGXMSPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-3-5-6-7-13-18-25-20-15-11-10-14-19(20)24-21(25)16-9-8-12-17-23-22(26)4-2/h4,10-11,14-15H,2-3,5-9,12-13,16-18H2,1H3,(H,23,26).
What are the key properties of N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide?
N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide has a molecular weight of 355.53 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide is sourced from PubChem (CID 16992196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).