ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate

C19H25N3O3 — CID 16992335

IUPACethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate
SMILESC=CC(=O)NCCCCCc1nc2ccccc2n1CC(=O)OCC
InChIInChI=1S/C19H25N3O3/c1-3-18(23)20-13-9-5-6-12-17-21-15-10-7-8-11-16(15)22(17)14-19(24)25-4-2/h3,7-8,10-11H,1,4-6,9,12-14H2,2H3,(H,20,23)
InChIKeyKQFNGRCUGJTLSH-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.61
Rot. Bonds10

About ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate

ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate (PubChem CID 16992335) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate
PubChem CID16992335
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nameethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate
SMILESC=CC(=O)NCCCCCc1nc2ccccc2n1CC(=O)OCC
InChIInChI=1S/C19H25N3O3/c1-3-18(23)20-13-9-5-6-12-17-21-15-10-7-8-11-16(15)22(17)14-19(24)25-4-2/h3,7-8,10-11H,1,4-6,9,12-14H2,2H3,(H,20,23)
InChIKeyKQFNGRCUGJTLSH-UHFFFAOYSA-N
XLogP2.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(1-heptylbenzimidazol-2-yl)pentyl]prop-2-enamide
CID 16992196
ethyl 2-[2-[3-[[(Z)-3-phenylprop-2-enoyl]amino]propyl]benzimidazol-1-yl]acetate
CID 16986212
ethyl 2-[2-[3-(2-methylprop-2-enoylamino)propyl]benzimidazol-1-yl]acetate
CID 16987010
N-[3-(1-ethylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986696
N-[5-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992206
N-[3-(1-heptylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986709
N-[3-(1-decylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986712
N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986828
N-[5-[1-(3-phenylpropyl)benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992231
N-[3-(1-prop-2-enylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986702
N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986831
N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986719

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate (CID 16992335) is ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate is C=CC(=O)NCCCCCc1nc2ccccc2n1CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate?
The InChIKey is KQFNGRCUGJTLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-18(23)20-13-9-5-6-12-17-21-15-10-7-8-11-16(15)22(17)14-19(24)25-4-2/h3,7-8,10-11H,1,4-6,9,12-14H2,2H3,(H,20,23).
What are the key properties of ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate?
ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate has a molecular weight of 343.43 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16992335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).