3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide

C21H20IN3O — CID 18734268

IUPAC3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
SMILESC=CCN(Cc1nc2ccccc2n1CC=C)C(=O)c1cccc(I)c1
InChIInChI=1S/C21H20IN3O/c1-3-12-24(21(26)16-8-7-9-17(22)14-16)15-20-23-18-10-5-6-11-19(18)25(20)13-4-2/h3-11,14H,1-2,12-13,15H2
InChIKeyWSHVONOXZPIJFT-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.66
Rot. Bonds7

About 3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide

3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide (PubChem CID 18734268) has the molecular formula C21H20IN3O and a molecular weight of 457.32 g/mol. Its IUPAC name is 3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
PubChem CID18734268
Molecular FormulaC21H20IN3O
Molecular Weight457.32 g/mol
Exact Mass457.07
IUPAC Name3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
SMILESC=CCN(Cc1nc2ccccc2n1CC=C)C(=O)c1cccc(I)c1
InChIInChI=1S/C21H20IN3O/c1-3-12-24(21(26)16-8-7-9-17(22)14-16)15-20-23-18-10-5-6-11-19(18)25(20)13-4-2/h3-11,14H,1-2,12-13,15H2
InChIKeyWSHVONOXZPIJFT-UHFFFAOYSA-N
XLogP4.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
CID 18733277
3-bromo-N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide
CID 18734222
3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide
CID 18734225
2-methyl-N-[2-(1-prop-2-enylbenzimidazol-2-yl)ethyl]propanamide
CID 955336
2-methyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]propanamide
CID 17006187
N-[[6-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-iodobenzamide
CID 18733805
4-chloro-N-[2-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 751332
N-cyclopentyl-4-methoxy-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
CID 18733297
4-fluoro-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
CID 2975742
N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-N-ethyl-3-methylbenzamide
CID 18733508
3-bromo-N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18732892
N-[3-(1-prop-2-enylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986702

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide?
The IUPAC name of 3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide (CID 18734268) is 3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide is C=CCN(Cc1nc2ccccc2n1CC=C)C(=O)c1cccc(I)c1.
What is the InChIKey of 3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide?
The InChIKey is WSHVONOXZPIJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN3O/c1-3-12-24(21(26)16-8-7-9-17(22)14-16)15-20-23-18-10-5-6-11-19(18)25(20)13-4-2/h3-11,14H,1-2,12-13,15H2.
What are the key properties of 3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide?
3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide has a molecular weight of 457.32 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 18734268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).